Journal articles: 'Intermolecular interactions'

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Klemperer, W. "Intermolecular Interactions." Science 257, no. 5072 (August 14, 1992): 887–88. http://dx.doi.org/10.1126/science.257.5072.887.

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Tolipov, I. A., and M. P. Kholmurodov. "TYPES OF INTERMOLECULAR INTERACTIONS AND THEIR MODERN PHYSICAL SIGNIFICANCE." American Journal of Applied Science and Technology 4, no. 4 (April 1, 2024): 15–23. http://dx.doi.org/10.37547/ajast/volume04issue04-04.

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This article examines the important factors of intermolecular interactions to study the basic properties and physical nature of substances. Various optical methods have been used to study the nature and mechanism of intermolecular interactions. The properties of substances are revealed in detail, what molecules it consists of and how these molecules are located in relation to each other.

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Kumar Panja, Sumit. "Weak Intermolecular Interactions and Molecular Cluster in Ionic Liquids." Oriental Journal of Physical Sciences 6, no. 1-2 (February 28, 2022): 04–06. http://dx.doi.org/10.13005/ojps06.01-02.02.

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Presently, we are working on weak intermolecular interaction (aliphatic H-bonding and ?-? stacking interaction) in imidazolium and piperidinium-based ionic liquids. The weak interactions play a crucial role in the physical properties of ILs. Further, the significance of weak interactions on cluster formation and extended intermolecular interaction in these ILs have been investigated in our laboratory. The vibrational spectroscopic techniques (Raman and FTIR) have been employed to understand the effect of H-bonding interaction on physical property and molecular cluster formation of ILs. Further, DFT calculations help for better understanding the intermolecular interactions at the molecular level.

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Ren, Hai-Chao, Lin-Xiang Ji, Tu-Nan Chen, Xian-Zhen Jia, Rui-Peng Liu, Xiu-Qing Zhang, Dong-Qing Wei, Xiao-Feng Wang, and Guang-Fu Ji. "Intermolecular Vibration Energy Transfer Process in Two CL-20-Based Cocrystals Theoretically Revealed by Two-Dimensional Infrared Spectra." Molecules 27, no. 7 (March 26, 2022): 2153. http://dx.doi.org/10.3390/molecules27072153.

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Inspired by the recent cocrystallization and theory of energetic materials, we theoretically investigated the intermolecular vibrational energy transfer process and the non-covalent intermolecular interactions between explosive compounds. The intermolecular interactions between 2,4,6-trinitrotoluene (TNT) and 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) and between 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) and CL-20 were studied using calculated two-dimensional infrared (2D IR) spectra and the independent gradient model based on the Hirshfeld partition (IGMH) method, respectively. Based on the comparison of the theoretical infrared spectra and optimized geometries with experimental results, the theoretical models can effectively reproduce the experimental geometries. By analyzing cross-peaks in the 2D IR spectra of TNT/CL-20, the intermolecular vibrational energy transfer process between TNT and CL-20 was calculated, and the conclusion was made that the vibrational energy transfer process between CL-20 and TNTII (TNTIII) is relatively slower than between CL-20 and TNTI. As the vibration energy transfer is the bridge of the intermolecular interactions, the weak intermolecular interactions were visualized using the IGMH method, and the results demonstrate that the intermolecular non-covalent interactions of TNT/CL-20 include van der Waals (vdW) interactions and hydrogen bonds, while the intermolecular non-covalent interactions of HMX/CL-20 are mainly comprised of vdW interactions. Further, we determined that the intermolecular interaction can stabilize the trigger bond in TNT/CL-20 and HMX/CL-20 based on Mayer bond order density, and stronger intermolecular interactions generally indicate lower impact sensitivity of energetic materials. We believe that the results obtained in this work are important for a better understanding of the cocrystal mechanism and its application in the field of energetic materials.

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Wójcik, Marek J. "Intermolecular interactions in water." Journal of Molecular Structure 189, no. 1-2 (October 1988): 89–103. http://dx.doi.org/10.1016/0022-2860(88)80215-1.

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Reisse, J., M. Claessens, O. Fabre, G. Michaux, M. L. Stien, and D. Zimmermann. "Heterocycles and Intermolecular Interactions." Bulletin des Sociétés Chimiques Belges 92, no. 9 (September 1, 2010): 819–24. http://dx.doi.org/10.1002/bscb.19830920908.

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Alhameedi, Khidhir, Amir Karton, Dylan Jayatilaka, and Sajesh P. Thomas. "Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bonds." IUCrJ 5, no. 5 (August 29, 2018): 635–46. http://dx.doi.org/10.1107/s2052252518010758.

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The question of whether intermolecular interactions in crystals originate from localized atom...atom interactions or as a result of holistic molecule...molecule close packing is a matter of continuing debate. In this context, the newly introduced Roby–Gould bond indices are reported for intermolecular `σ-hole' interactions, such as halogen bonding and chalcogen bonding, and compared with those for hydrogen bonds. A series of 97 crystal systems exhibiting these interaction motifs obtained from the Cambridge Structural Database (CSD) has been analysed. In contrast with conventional bond-order estimations, the new method separately estimates the ionic and covalent bond indices for atom...atom and molecule...molecule bond orders, which shed light on the nature of these interactions. A consistent trend in charge transfer from halogen/chalcogen bond-acceptor to bond-donor groups has been found in these intermolecular interaction regionsviaHirshfeld atomic partitioning of the electron populations. These results, along with the `conservation of bond orders' tested in the interaction regions, establish the significant role of localized atom...atom interactions in the formation of these intermolecular binding motifs.

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Lovelock, Kevin R. J. "Quantifying intermolecular interactions of ionic liquids using cohesive energy densities." Royal Society Open Science 4, no. 12 (December 2017): 171223. http://dx.doi.org/10.1098/rsos.171223.

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For ionic liquids (ILs), both the large number of possible cation + anion combinations and their ionic nature provide a unique challenge for understanding intermolecular interactions. Cohesive energy density, ced , is used to quantify the strength of intermolecular interactions for molecular liquids, and is determined using the enthalpy of vaporization. A critical analysis of the experimental challenges and data to obtain ced for ILs is provided. For ILs there are two methods to judge the strength of intermolecular interactions, due to the presence of multiple constituents in the vapour phase of ILs. Firstly, ced IP , where the ionic vapour constituent is neutral ion pairs, the major constituent of the IL vapour. Secondly, ced C+A , where the ionic vapour constituents are isolated ions. A ced IP dataset is presented for 64 ILs. For the first time an experimental ced C+A , a measure of the strength of the total intermolecular interaction for an IL, is presented. ced C+A is significantly larger for ILs than ced for most molecular liquids, reflecting the need to break all of the relatively strong electrostatic interactions present in ILs. However, the van der Waals interactions contribute significantly to IL volatility due to the very strong electrostatic interaction in the neutral ion pair ionic vapour. An excellent linear correlation is found between ced IP and the inverse of the molecular volume. A good linear correlation is found between IL ced IP and IL Gordon parameter (which are dependent primarily on surface tension). ced values obtained through indirect methods gave similar magnitude values to ced IP . These findings show that ced IP is very important for understanding IL intermolecular interactions, in spite of ced IP not being a measure of the total intermolecular interactions of an IL. In the outlook section, remaining challenges for understanding IL intermolecular interactions are outlined.

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Jakubec, Martin, Ivana Císařová, Jindřich Karban, and Jan Sýkora. "The Effect of Deoxyfluorination on Intermolecular Interactions in the Crystal Structures of 1,6-Anhydro-2,3-epimino-hexopyranoses." Molecules 27, no. 1 (January 3, 2022): 278. http://dx.doi.org/10.3390/molecules27010278.

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The effect of substitution on intermolecular interactions was investigated in a series of 1,6-anhydro-2,3-epimino-hexopyranoses. The study focused on the qualitative evaluation of intermolecular interactions using DFT calculations and the comparison of molecular arrangements in the crystal lattice. Altogether, ten crystal structures were compared, including two structures of C4-deoxygenated, four C4-deoxyfluorinated and four parent epimino pyranoses. It was found that the substitution of the original hydroxy group by hydrogen or fluorine leads to a weakening of the intermolecular interaction by approximately 4 kcal/mol. The strength of the intermolecular interactions was found to be in the following descending order: hydrogen bonding of hydroxy groups, hydrogen bonding of the amino group, interactions with fluorine and weak electrostatic interactions. The intermolecular interactions that involved fluorine atom were rather weak; however, they were often supported by other weak interactions. The fluorine atom was not able to substitute the role of the hydroxy group in molecular packing and the fluorine atoms interacted only weakly with the hydrogen atoms located at electropositive regions of the carbohydrate molecules. However, the fluorine interaction was not restricted to a single molecule but was spread over at least three other molecules. This feature is a base for similar molecule arrangements in the structures of related compounds, as we found for the C4-Fax and C4-Feq epimines presented here.

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Srinivasan, Mythily, and A. Keith Dunker. "Proline Rich Motifs as Drug Targets in Immune Mediated Disorders." International Journal of Peptides 2012 (May 16, 2012): 1–14. http://dx.doi.org/10.1155/2012/634769.

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The current version of the human immunome network consists of nearly 1400 interactions involving approximately 600 proteins. Intermolecular interactions mediated by proline-rich motifs (PRMs) are observed in many facets of the immune response. The proline-rich regions are known to preferentially adopt a polyproline type II helical conformation, an extended structure that facilitates transient intermolecular interactions such as signal transduction, antigen recognition, cell-cell communication and cytoskeletal organization. The propensity of both the side chain and the backbone carbonyls of the polyproline type II helix to participate in the interface interaction makes it an excellent recognition motif. An advantage of such distinct chemical features is that the interactions can be discriminatory even in the absence of high affinities. Indeed, the immune response is mediated by well-orchestrated low-affinity short-duration intermolecular interactions. The proline-rich regions are predominantly localized in the solvent-exposed regions such as the loops, intrinsically disordered regions, or between domains that constitute the intermolecular interface. Peptide mimics of the PRM have been suggested as potential antagonists of intermolecular interactions. In this paper, we discuss novel PRM-mediated interactions in the human immunome that potentially serve as attractive targets for immunomodulation and drug development for inflammatory and autoimmune pathologies.

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Kruszynski, Rafal, and Tomasz Sieranski. "The intermolecular interactions in the aminonitromethylbenzenes." Open Chemistry 9, no. 1 (February 1, 2011): 94–105. http://dx.doi.org/10.2478/s11532-010-0118-8.

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AbstractThe intermolecular non-covalent interactions in aminonitromethylbenzenes namely 2-methyl-4-nitroaniline, 4-methyl-3-nitroaniline, 2-methyl-6-nitroaniline, 4-amino-2,6-dinitrotoluene, 2-methyl-5-nitroaniline, 4-methyl-2-nitroaniline, 2,3-dimethyl-6-nitroaniline, 4,5-dimethyl-2-nitroaniline and 2-methyl-3,5-dinitroaniline were studied by quantum mechanical calculations at RHF/311++G(3df,2p) and B3LYP/311++G(3df,2p) level of theory. The calculations prove that solely geometrical study of hydrogen bonding can be very misleading because not all short distances (classified as hydrogen bonds on the basis of interaction geometry) are bonding in character. For studied compounds interaction energy ranges from 0.23 kcal mol−1 to 5.59 kcal mol−1. The creation of intermolecular hydrogen bonds leads to charge redistribution in donors and acceptors. The Natural Bonding Orbitals analysis shows that hydrogen bonds are created by transfer of electron density from the lone pair orbitals of the H-bond acceptor to the antibonding molecular orbitals of the H-bond donor and Rydberg orbitals of the hydrogen atom. The stacking interactions are the interactions of delocalized molecular π-orbitals of the one molecule with delocalized antibonding molecular π-orbitals and the antibonding molecular σ-orbital created between the carbon atoms of the second aromatic ring and vice versa.

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Leckband, Deborah, and Jacob Israelachvili. "Intermolecular forces in biology." Quarterly Reviews of Biophysics 34, no. 2 (May 2001): 105–267. http://dx.doi.org/10.1017/s0033583501003687.

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0. Abbreviations 1061. Introduction: overview of forces in biology 1081.1 Subtleties of biological forces and interactions 1081.2 Specific and non-specific forces and interactions 1131.3 van der Waals (VDW) forces 1141.4 Electrostatic and ’double-layer‘ forces (DLVO theory) 1221.4.1 Electrostatic and double-layer interactions at very small separation 1261.5 Hydration and hydrophobic forces (structural forces in water) 1311.6 Steric, bridging and depletion forces (polymer-mediated and tethering forces) 1371.7 Thermal fluctuation forces: entropic protrusion and undulation forces 1421.8 Comparison of the magnitudes of the major non-specific forces 1461.9 Bio-recognition 1461.10 Equilibrium and non-equilibrium forces and interactions 1501.10.1 Multiple bonds in parallel 1531.10.2 Multiple bonds in series 1552. Experimental techniques for measuring forces between biological molecules and surfaces 1562.1 Different force-measuring techniques 1562.2 Measuring forces between surfaces 1612.3 Measuring force–distance functions, F(D) 1612.4 Relating the forces between different geometries: the ‘Derjaguin Approximation’ 1622.5 Adhesion forces and energies 1642.5.1 An example of the application of adhesion mechanics of biological adhesion 1662.6 Measuring forces between macroscopic surfaces: the surface forces apparatus (SFA) 1672.7 The atomic force microscope (AFM) and microfiber cantilever (MC) techniques 1732.8 Micropipette aspiration (MPA) and the bioforce probe (BFP) 1772.9 Osmotic stress (OS) and osmotic pressure (OP) techniques 1792.10 Optical trapping and the optical tweezers (OT) 1812.11 Other optical microscopy techniques: TIRM and RICM 1842.12 Shear flow detachment (SFD) measurements 1872.13 Cell locomotion on elastically deformable substrates 1893. Measurements of equilibrium (time-independent) interactions 1913.1 Long-range VDW and electrostatic forces (the two DVLO forces) between biosurfaces 1913.2 Repulsive short-range steric–hydration forces 1973.3 Adhesion forces due to VDW forces and electrostatic complementarity 2003.4 Attractive forces between surfaces due to hydrophobic interactions: membrane adhesion and fusion 2093.4.1 Hydrophobic interactions at the nano- and sub-molecular levels 2113.4.2 Hydrophobic interactions and membrane fusion 2123.5 Attractive depletion forces 2133.6 Solvation (hydration) forces in water: forces associated with water structure 2153.7 Forces between ‘soft-supported’ membranes and proteins 2183.8 Equilibrium energies between biological surfaces 2194. Non-equilibrium and time-dependent interactions: sequential events that evolve in space and time 2214.1 Equilibrium and non-equilibrium time-dependent interactions 2214.2 Adhesion energy hysteresis 2234.3 Dynamic forces between biomolecules and biomolecular aggregates 2264.3.1 Strengths of isolated, noncovalent bonds 2274.3.2 The strengths of isolated bonds depend on the activation energy for unbinding 2294.4 Simulations of forced chemical transformations 2324.5 Forced extensions of biological macromolecules 2354.6 Force-induced versus thermally induced chemical transformations 2394.7 The rupture of bonds in series and in parallel 2424.7.1 Bonds in series 2424.7.2 Bonds in parallel 2444.8 Dynamic interactions between membrane surfaces 2464.8.1 Lateral mobility on membrane surfaces 2464.8.2 Intersurface forces depend on the rate of approach and separation 2494.9 Concluding remarks 2535. Acknowledgements 2556. References 255While the intermolecular forces between biological molecules are no different from those that arise between any other types of molecules, a ‘biological interaction’ is usually very different from a simple chemical reaction or physical change of a system. This is due in part to the higher complexity of biological macromolecules and systems that typically exhibit a hierarchy of self-assembling structures ranging in size from proteins to membranes and cells, to tissues and organs, and finally to whole organisms. Moreover, interactions do not occur in a linear, stepwise fashion, but involve competing interactions, branching pathways, feedback loops, and regulatory mechanisms.

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Lu, Huiqiang, Harumi Sato, and Sergei G. Kazarian. "Visualization of Inter- and Intramolecular Interactions in Poly(3-hydroxybutyrate)/Poly(L-lactic acid) (PHB/PLLA) Blends During Isothermal Melt Crystallization Using Attenuated Total Reflection Fourier Transform infrared (ATR FT-IR) Spectroscopic Imaging." Applied Spectroscopy 75, no. 8 (April 22, 2021): 980–87. http://dx.doi.org/10.1177/00037028211010216.

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Inter- and intramolecular interactions in multicomponent polymer systems influence their physical and chemical properties significantly and thus have implications on their synthesis and processing. In the present study, chemical images were obtained by plotting the peak position of a spectral band from the data sets generated using in situ attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopic imaging. This approach was successfully used to visualize changes in intra- and intermolecular interactions in poly(3-hydroxybutyrate)/poly(L-lactic acid) (PHB/PLLA) blends during the isothermal melt crystallization. The peak position of ν(C＝O) band, which reflects the nature of the intermolecular interaction, shows that the intermolecular interactions between PHB and PLLA in the miscible state (1733 cm−1) changes to the inter- and intramolecular interaction (CH3⋯O=C, 1720 cm−1) within PHB crystal during the isothermal melt crystallization. Compared with spectroscopic images obtained by plotting the distribution of absorbance of spectral bands, which reveals the spatial distribution of blend components, the approach of plotting the peak position of a spectral band reflects the spatial distribution of different intra- and intermolecular interactions. With the process of isothermal melt-crystallization, the disappearance of the intermolecular interaction between PHB and PLLA and the appearance of the inter- and intramolecular interactions within the PHB crystal were both visualized through the images based on the observation of the band position. This work shows the potential of using in-situ ATR FT-IR spectroscopic imaging to visualize different types of inter- or intramolecular interactions between polymer molecules or between polymer and other additives in various types of multicomponent polymer systems.

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Liu, Y. Z. "Inverse halogen bonds intermolecular interactions." Journal of Atomic and Molecular Sciences 2, no. 3 (June 2011): 234–40. http://dx.doi.org/10.4208/jams.111510.121310a.

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Sanov, Andrei. "Intermolecular interactions in cluster anions." International Reviews in Physical Chemistry 40, no. 4 (October 2, 2021): 495–545. http://dx.doi.org/10.1080/0144235x.2021.1983292.

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Esterhuysen, C., S. Cronje, H. G. Raubenheimer, and G. J. Kruger. "Intermolecular interactions in AuIand AuIIIcomplexes." Acta Crystallographica Section A Foundations of Crystallography 60, a1 (August 26, 2004): s109. http://dx.doi.org/10.1107/s0108767304097843.

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Thirunamachandran, T. "Vacuum Fluctuations and Intermolecular Interactions." Physica Scripta T21 (January 1, 1988): 123–28. http://dx.doi.org/10.1088/0031-8949/1988/t21/023.

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Jackson, Shelley N., Hay-Yan J. Wang, Alfred Yergey, and Amina S. Woods. "Phosphate Stabilization of Intermolecular Interactions." Journal of Proteome Research 5, no. 1 (January 2006): 122–26. http://dx.doi.org/10.1021/pr0503578.

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ZHANG, Yiheng, Zhiqiang WANG, and Xi ZHANG. "DIRECT MEASUREMENTS OF INTERMOLECULAR INTERACTIONS." Acta Polymerica Sinica 009, no. 10 (November 5, 2009): 973–79. http://dx.doi.org/10.3724/sp.j.1105.2009.00973.

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Suwinska, Kinga. "Intermolecular interactions in inclusion complexes." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C673. http://dx.doi.org/10.1107/s2053273314093267.

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The whole range of interactions can be found between host and guest in supramolecular assemblies from ion-ion interactions, ion-dipole interactions, dipol-dipol interactions through hydrogen bonding, cation-π interactions, π-π stacking to van der Waals forces. Additionally, the same interactions exist between the supramolecular complex and its surrounding, i.e. solvent molecules, neighboring complexes, gases, etc. Recently the interest of scientists in the field of supramolecular chemistry is focused on design and synthesis of water-soluble synthetic macrocyclic ligands which are good receptors for biologically important guest molecules and can mimic the models of biological systems. Studying such complexes may provide new insight into the mechanisms of the formation of similar natural systems and as a consequence will help in better understanding the processes which occur in biological systems and in developing new materials with specific properties and functions. In this presentation the interactions which are stabilizing inclusion complexes of calix[n]arenes and cyclodextrins (host molecules) with guest molecules of biological interest, especially drug molecules will be discussed. This research was partly financed by the European Union within the European Regional Development Fund (POIG.01.01.02-14-102/09)

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Bombicz, Petra, Gyula Tamás Gál, Ádám Lovász, Nóra V. Nagy, and Tamás Holczbauer. "Intermolecular interactions of benzimidazole derivatives." Acta Crystallographica Section A Foundations and Advances 71, a1 (August 23, 2015): s467. http://dx.doi.org/10.1107/s2053273315093109.

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Kearley, G. J., M. R. Johnson, and J. Tomkinson. "Intermolecular interactions in solid benzene." Journal of Chemical Physics 124, no. 4 (January 28, 2006): 044514. http://dx.doi.org/10.1063/1.2145926.

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Albrecht, Marcel, Mimoza Gjikaj, and Andreas Schmidt. "Intermolecular interactions of punicin derivatives." Tetrahedron 66, no. 35 (August 2010): 7149–54. http://dx.doi.org/10.1016/j.tet.2010.06.079.

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Sweetnam, Sean, Koen Vandewal, Eunkyung Cho, Chad Risko, Veaceslav Coropceanu, Alberto Salleo, Jean-Luc Brédas, and Michael D. McGehee. "Characterizing the Polymer:Fullerene Intermolecular Interactions." Chemistry of Materials 28, no. 5 (February 12, 2016): 1446–52. http://dx.doi.org/10.1021/acs.chemmater.5b03378.

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Zoppi, Ariana, Yamila Garro Linck, Gustavo A. Monti, Diego B. Genovese, Álvaro F. Jimenez Kairuz, Rubén H. Manzo, and Marcela R. Longhi. "Studies of pilocarpine:carbomer intermolecular interactions." International Journal of Pharmaceutics 427, no. 2 (May 2012): 252–59. http://dx.doi.org/10.1016/j.ijpharm.2012.02.005.

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Wilczura, H., T. Kasprzycka-Guttman, M. Jarosz-Jarszewska, and A. Myslinski. "The intermolecular interactions in binaries." Journal of Thermal Analysis 45, no. 4 (October 1995): 751–59. http://dx.doi.org/10.1007/bf02548891.

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Kn�zinger, Erich, Pedro Hoffmann, Martina Huth, Helmut Kollhoff, Walter Langel, Otto Schrems, and Walter Schuller. "Intermolecular interactions in condensed matter." Mikrochimica Acta 93, no. 1-6 (January 1987): 123–40. http://dx.doi.org/10.1007/bf01201687.

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Csöregh, I. "Intermolecular interactions involving halogen substituents." Acta Crystallographica Section A Foundations of Crystallography 56, s1 (August 25, 2000): s13. http://dx.doi.org/10.1107/s0108767300021280.

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Abramzon, A. A., L. M. Lozin, and A. A. Slavin. "Thermodynamic functions characterizing intermolecular interactions." Theoretical and Experimental Chemistry 27, no. 1 (January 1991): 61–65. http://dx.doi.org/10.1007/bf01372926.

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Glusker, Jenny P. "Structural Aspects of Intermolecular Interactions." Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals 211, no. 1 (January 1992): 75–88. http://dx.doi.org/10.1080/10587259208025807.

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Mayer, I., and Á. Vibók. "ABSSE-freeSCFalgorithm for intermolecular interactions." International Journal of Quantum Chemistry 40, no. 1 (July 1991): 139–48. http://dx.doi.org/10.1002/qua.560400112.

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Sharma, Gopal, and Rajni Kant. "Quantitative Lattice Energy Analysis of Intermolecular Interactions in Crystal Structures of Some Benzimidazole Derivatives." Oriental Journal of Physical Sciences 5, no. 1-2 (December 30, 2020): 53–62. http://dx.doi.org/10.13005/ojps05.01-02.08.

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The benzimidazole moiety found in a large number of biologically important drugs has not been completely realized as yet in respect of its strength and directionality of its molecular interactions. To understand the role played by the intermolecular interactions in the benzimidazole derivatives, lattice energy of a series of five important molecules has been computed and results accrued thereof have been discussed. Analysis of molecular packing based on the intermolecular interaction energies suggests existence of different molecular pairs that play an important role in the stabilization of the crystal structures. Interaction energy analysis of such motifs reveals that intermolecular interactions of the type N-H…N and C-H…N happen to be the major contributors to the stabilization of molecular packing in the unit cell. N-H…π and C-H…π type edge-to-face stacking interactions also contribute significantly to the stabilization of crystal packing. The pairs of N-H…N intermolecular hydrogen bonds link the molecules into centrosymmetric dimers making a contribution of -14 to -18.52 kcal/mol towards stabilization, whereas C-H…N bonds link the molecules into dimers in the energy range of -2 to -5 kcal/mol. Additionally, the role of π…π interactions has also been investigated in molecular stabilization.

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Solanko, Katarzyna A., and Andrew D. Bond. "Intermolecular interactions and unexpected isostructurality in the crystal structures of the dichlorobenzaldehyde isomers." Acta Crystallographica Section B Structural Science 67, no. 5 (September 16, 2011): 437–45. http://dx.doi.org/10.1107/s0108768111035786.

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The crystal structures of the six dichlorobenzaldehyde isomers, four of them newly determined, are analyzed in terms of the geometry and energies of their intermolecular interactions, quantified using the semi-classical density sums (SCDS-PIXEL) method. A consistent feature in all six structures is molecular stacks propagating along a short crystallographic axis of ca 3.8 Å. The stacks have a closely comparable geometry in each isomer, but the interaction energies between stacked molecules are variable on account of the differing relative positions of the Cl substituents. In the majority of the isomers the stacking interactions are the most stabilizing in the structure. Exceptions are the 2,4- and 3,5-isomers, where more stabilizing interactions are made between stacks. In general, the most stabilizing non-stacking intermolecular interactions in the structures are those involving C—H...O contacts. Observed motifs based on Cl...Cl interactions appear to be largely imposed by the constraints of other more stabilizing intermolecular interactions. The isomeric series displays the following noteworthy features: (i) the 2,3- and 2,6-isomers are isostructural despite having different orientations of the Cl and aldehyde functionalities; (ii) the 2,5-isomer exhibits whole-molecule disorder; (iii) the 2,5- and 3,5-isomers have more than one molecule in the crystallographic asymmetric unit (Z′ > 1). These features in particular are considered on the basis of the intermolecular interaction energies.

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McKinnon, Joshua J., Mark A. Spackman, and Anthony S. Mitchell. "Novel tools for visualizing and exploring intermolecular interactions in molecular crystals." Acta Crystallographica Section B Structural Science 60, no. 6 (November 11, 2004): 627–68. http://dx.doi.org/10.1107/s0108768104020300.

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A new way of exploring packing modes and intermolecular interactions in molecular crystals is described, using Hirshfeld surfaces to partition crystal space. These molecular Hirshfeld surfaces, so named because they derive from Hirshfeld's stockholder partitioning, divide the crystal into regions where the electron distribution of a sum of spherical atoms for the molecule (the promolecule) dominates the corresponding sum over the crystal (the procrystal). These surfaces reflect intermolecular interactions in a novel visual manner, offering a previously unseen picture of molecular shape in a crystalline environment. Surface features characteristic of different types of intermolecular interactions can be identified, and such features can be revealed by colour coding distances from the surface to the nearest atom exterior or interior to the surface, or by functions of the principal surface curvatures. These simple devices provide a striking and immediate picture of the types of interactions present, and even reflect their relative strengths from molecule to molecule. A complementary two-dimensional mapping is also presented, which summarizes quantitatively the types of intermolecular contacts experienced by molecules in the bulk and presents this information in a convenient colour plot. This paper describes the use of these tools in the compilation of a pictorial glossary of intermolecular interactions, using identifiable patterns of interaction between small molecules to rationalize the often complex mix of interactions displayed by large molecules.

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Saravanan, Raju, Harkesh B. Singh, and Ray J. Butcher. "Bis(2-nitrophenyl) selenide, bis(2-aminophenyl) selenide and bis(2-aminophenyl) telluride: structural and theoretical analysis." Acta Crystallographica Section C Structural Chemistry 77, no. 6 (May 17, 2021): 271–80. http://dx.doi.org/10.1107/s2053229621005015.

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Three organoselenium and organotellurium compounds containing ortho substitutents, namely, bis(2-nitrophenyl) selenide, C12H8N2O4Se, 2, bis(2-aminophenyl) selenide, C12H12N2Se, 3, and bis(2-aminophenyl) telluride, C12H12N2Te, 7, have been investigated by both structural and theoretical methods. In the structures of all three compounds, there are intramolecular contacts between both Se and Te with the ortho substituents. In the case of 2, this is achieved by rotation of the nitro group from the arene plane. For 3, both amino groups exhibit pyramidal geometry and are involved in intramolecular N—H...Se interactions, with one also participating in intermolecular N—H...N hydrogen bonding. While 3 and 7 are structurally similar, there are some significant differences. In addition to both intramolecular N—H...Te interactions and intermolecular N—H...N hydrogen bonding, 7 also exhibits intramolecular N—H...N hydrogen bonding. In the packing of these molecules, for 2, there are weak intermolecular C—H...O contacts and these, along with the O...N interactions mentioned above, link the molecules into a three-dimensional array. For 3, in addition to the N—H...N and N—H...Se interactions, there are also weak intermolecular C—H...Se interactions, which also link the molecules into a three-dimensional array. On the other hand, 7 shows intermolecular N—H...N interactions linking the molecules into R 2 2(16) centrosymmetric dimers. In the theoretical studies, for compound 2, AIM (atoms in molecules) analysis revealed critical points in the Se...O interactions with values of 0.017 and 0.026 a.u. These values are suggestive of weak interactions present between Se and O atoms. For 3 and 7, the molecular structures displayed intramolecular, as well as intermolecular, hydrogen-bond interactions of the N—H...N type. The strength of this hydrogen-bond interaction was calculated by AIM analysis. Here, the intermolecular (N—H...N) hydrogen bond is stronger than the intramolecular hydrogen bond. This was confirmed by the electron densities for 3 and 7 [ρ(r) = 0.015 and 0.011, respectively].

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Stondus, Jigmat, and Rajni Kant. "CAMBRIDGE STRUCTURE DATABASE ANALYSIS OF MOLECULAR INTERACTION ENERGIES IN BROMINESUBSTITUTED COUMARIN STRUCTURES." RASAYAN Journal of Chemistry 15, no. 02 (2022): 991–1008. http://dx.doi.org/10.31788/rjc.2022.1526853.

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Although the non-covalent interactions such as hydrogen bonds and Van der Waals bonds are considered as weak but have a significant impact on the characteristics of the molecule in solution and the crystalline phase. The nature and strength of such intermolecular interactions result in various physicochemical and biological properties in crystal structures. In the present study, a quantitative analysis of intermolecular interaction in the crystal packing of some bromine substituted coumarin derivatives has been undertaken for lattice energy and intermolecular interaction energies analyses using a computational approach. The analysis shows that the energy contribution of halogen bonds such as C-Br…O and C-Br…π is quite significant in the crystal structures of bromine substituted coumarins. Besides, the C-H…O, C-H…Br and π…π interactions are also found to have a profound effect on the molecular packing of these structures. Molecular interactions with reference to the packing mechanism in each molecule are studied in detail. It is expected that empirical analysis of molecular energy interactions will help in understanding the role of various structural motifs in crystal packing

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Xu, Jiaxi. "Recent Advances in π-Stacking Interaction-Controlled Asymmetric Synthesis." Molecules 29, no. 7 (March 24, 2024): 1454. http://dx.doi.org/10.3390/molecules29071454.

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The π-stacking interaction is one of the most important intramolecular and intermolecular noncovalent interactions in organic chemistry. It plays an important role in stabilizing some structures and transition states in certain reactions via both intramolecular and intermolecular interactions, facilitating different selectivities, such as chemo-, regio-, and stereoselectivities. This minireview focuses on the recent examples of the π-stacking interaction-controlled asymmetric synthesis, including auxiliary-induced asymmetric synthesis, kinetic resolution, asymmetric synthesis of helicenes and heterohelicenes, and multilayer 3D chiral molecules.

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Spackman, Peter R., Mark A. Spackman, and Julian D. Gale. "A transferable quantum mechanical energy model for intermolecular interactions using a single empirical parameter." IUCrJ 10, no. 6 (October 31, 2023): 754–65. http://dx.doi.org/10.1107/s2052252523008941.

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The calculation of intermolecular interactions in molecular crystals using model energies provides a unified route to understanding the complex interplay of driving forces in crystallization, elastic properties and more. Presented here is a new single-parameter interaction energy model (CE-1p), extending the previous CrystalExplorer energy model and calibrated using density functional theory (DFT) calculations at the ωB97M-V/def2-QZVP level over 1157 intermolecular interactions from 147 crystal structures. The new model incorporates an improved treatment of dispersion interactions and polarizabilities using the exchange-hole dipole model (XDM), along with the use of effective core potentials (ECPs), facilitating application to molecules containing elements across the periodic table (from H to Rn). This new model is validated against high-level reference data with outstanding performance, comparable to state-of-the-art DFT methods for molecular crystal lattice energies over the X23 set (mean absolute deviation 3.6 kJ mol−1) and for intermolecular interactions in the S66x8 benchmark set (root mean-square deviation 3.3 kJ mol−1). The performance of this model is further examined compared to the GFN2-xTB tight-binding model, providing recommendations for the evaluation of intermolecular interactions in molecular crystal systems.

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White, Mary Anne. "1996 Noranda Award Lecture Thermal properties of solids: Étude in three-part anharmony." Canadian Journal of Chemistry 74, no. 11 (November 1, 1996): 1916–21. http://dx.doi.org/10.1139/v96-216.

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The harmonic oscillator is a useful starting point for understanding many intermolecular interactions, and it successfully predicts many properties. However, anharmonic terms in the interaction potential are responsible for several observed phenomena. This review summarizes our recent experimental investigations of three thermal properties of molecular solids that result from anharmonic intermolecular interactions, viz. thermal expansion, Grüneisen parameters, and thermal conductivity. Key words: anharmonicity, thermal expansion, Grüneisen parameter, thermal conductivity.

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Hathwar, Venkatesha R., Mattia Sist, Mads R. V. Jørgensen, Aref H. Mamakhel, Xiaoping Wang, Christina M. Hoffmann, Kunihisa Sugimoto, Jacob Overgaard, and Bo Brummerstedt Iversen. "Quantitative analysis of intermolecular interactions in orthorhombic rubrene." IUCrJ 2, no. 5 (August 14, 2015): 563–74. http://dx.doi.org/10.1107/s2052252515012130.

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Rubrene is one of the most studied organic semiconductors to date due to its high charge carrier mobility which makes it a potentially applicable compound in modern electronic devices. Previous electronic device characterizations and first principles theoretical calculations assigned the semiconducting properties of rubrene to the presence of a large overlap of the extended π-conjugated core between molecules. We present here the electron density distribution in rubrene at 20 K and at 100 K obtained using a combination of high-resolution X-ray and neutron diffraction data. The topology of the electron density and energies of intermolecular interactions are studied quantitatively. Specifically, the presence of Cπ...Cπinteractions between neighbouring tetracene backbones of the rubrene molecules is experimentally confirmed from a topological analysis of the electron density, Non-Covalent Interaction (NCI) analysis and the calculated interaction energy of molecular dimers. A significant contribution to the lattice energy of the crystal is provided by H—H interactions. The electron density features of H—H bonding, and the interaction energy of molecular dimers connected by H—H interaction clearly demonstrate an importance of these weak interactions in the stabilization of the crystal structure. The quantitative nature of the intermolecular interactions is virtually unchanged between 20 K and 100 K suggesting that any changes in carrier transport at these low temperatures would have a different origin. The obtained experimental results are further supported by theoretical calculations.

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Resnati, Giuseppe, Elena Boldyreva, Petra Bombicz, and Masaki Kawano. "Supramolecular interactions in the solid state." IUCrJ 2, no. 6 (September 22, 2015): 675–90. http://dx.doi.org/10.1107/s2052252515014608.

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In the last few decades, supramolecular chemistry has been at the forefront of chemical research, with the aim of understanding chemistry beyond the covalent bond. Since the long-range periodicity in crystals is a product of the directionally specific short-range intermolecular interactions that are responsible for molecular assembly, analysis of crystalline solids provides a primary means to investigate intermolecular interactions and recognition phenomena. This article discusses some areas of contemporary research involving supramolecular interactions in the solid state. The topics covered are: (1) an overview and historical review of halogen bonding; (2) exploring non-ambient conditions to investigate intermolecular interactions in crystals; (3) the role of intermolecular interactions in morphotropy, being the link between isostructurality and polymorphism; (4) strategic realisation of kinetic coordination polymers by exploiting multi-interactive linker molecules. The discussion touches upon many of the prerequisites for controlled preparation and characterization of crystalline materials.

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Sreenath, N. R., A. S. Harisha, D. P. Ganesha, T. N. Mahadeva Prasad, G. B. Thippeswamy, and B. N. Lakshminarayanna. "Structural Investigation, Hirshfeld Surfaces and 3D Interaction Energy Analysis of the Compound 3-aryl-2-cyanoprop-2-enoic Acid." European Journal of Applied Physics 4, no. 4 (July 21, 2022): 12–23. http://dx.doi.org/10.24018/ejphysics.2022.4.4.189.

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The single-crystal XRD investigation shows that, an entitled compound is crystallized in a triclinic lattice of P1 space group. Inthe crystal, the molecular units are organized by a weak intermolecular C-H. . . O and C-H. . . N interactions. The interactions wereexplored by a three dimensional Hirshfeld surfaces mapped on different properties. The associative two-dimensional fingerprintgraphs are generated to indicate the major driving force of crystal packing. The three dimensional interaction energies are calculatedfor the intermolecular interactions using the energy density wave function of B3LYP/6-31G(d,p) and reported herein.

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Sangroniz, Leire, Yoon-Jung Jang, Marc A. Hillmyer, and Alejandro J. Müller. "The role of intermolecular interactions on melt memory and thermal fractionation of semicrystalline polymers." Journal of Chemical Physics 156, no. 14 (April 14, 2022): 144902. http://dx.doi.org/10.1063/5.0087782.

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The origin of melt memory effects associated with semicrystalline polymers and the physical parameters involved in this process have been widely studied in the literature. However, a comprehensive understanding of the role of intermolecular interactions on melt memory is still being developed. For this purpose, we have considered aliphatic polyesters and we have incorporated amide and additional ester groups. Inserting these additional functional groups, the strength of the intermolecular interactions increases widening the melt memory effect. Not only the presence of the functional groups but also the position of these groups in the repeating unit plays a role in the melt memory effect as it impacts the strength of the intermolecular interactions in the crystals. The study of the effect of intermolecular interactions has been extended to successive self-nucleation and annealing thermal fractionation experiments to explore for the first time the role of intermolecular forces on the fractionation capacity of linear polymers. We demonstrated that intermolecular interactions act as intrinsic defects interrupting the crystallizable chain length, thus facilitating thermal fractionation. Overall, this work sheds light on the role of intermolecular interactions on the crystallization behavior of a series of aliphatic polyesters.

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Kim, Taehyung, Kyoungsei Choi, and Won Ho Jo. "A Stochastic Dynamics Simulation of Viscoelastic Properties of Polymer Blends: Intermolecular Interaction Effects." Journal of Polymer Engineering 18, no. 1-2 (March 1, 1998): 1–16. http://dx.doi.org/10.1515/polyeng-1998-1-203.

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Abstract Stochastic dynamics simulations were performed to investigate the viscoelastic properties of polymer blends. In this simulation, three model systems with different intermolecular interactions are used to examine the effect of intermolecular interaction on the viscoelastic properties of polymer blends. Structural information such as the radius of gyration, orientation factor and radial distribution function of polymers is calculated from computer simulations as a function of shear rate and then is related to simulated viscoelastic properties of polymer blends. The effect of intermolecular interaction on the viscosity becomes different depending upon the magnitude of shear rate. At lower shear rate regions, more attractive intermolecular interaction results in lower viscosity due to chain stretching. But, at higher shear rate regions, more attractive interaction results in higher viscosity due to more dense packing of chains induced by the intermolecular attraction.

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Krawczyk, Marta S., Adam Sroka, and Irena Majerz. "The Crystal Structure and Intermolecular Interactions in Fenamic Acids–Acridine Complexes." Molecules 26, no. 10 (May 16, 2021): 2956. http://dx.doi.org/10.3390/molecules26102956.

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In order to improve pharmaceutical properties of drugs, complexes are synthesized as combinations with other chemical substances. The complexes of fenamic acid and its derivatives, such as mefenamic-, tolfenamic- and flufenamic acid, with acridine were obtained and the X-ray structures were discussed. Formation of the crystals is determined by the presence of the intermolecular O–H…N hydrogen bond that occur between fenamic acids and acridine. Intermolecular interactions stabilizing the crystals such as π…π stacking, C–H…X (X = O, Cl) intermolecular hydrogen bonds as well as C–H…π and other dispersive interactions were analyzed by theoretical methods: the quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) approaches.

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Oliveira, Boaz Galdino de. "Why much of Chemistry may be indisputably non-bonded?" Semina: Ciências Exatas e Tecnológicas 43, no. 2 (January 18, 2023): 211–29. http://dx.doi.org/10.5433/1679-0375.2022v43n2p211.

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In this compendium, the wide scope of all intermolecular interactions ever known has been revisited, in particular giving emphasis the capability of much of the elements of the periodic table to form non-covalent contacts. Either hydrogen bonds, dihydrogen bonds, halogen bonds, pnictogen bonds, chalcogen bonds, triel bonds, tetrel bonds, regium bonds, spodium bonds or even the aerogen bond interactions may be cited. Obviously that experimental techniques have been used in some works, but it was through the theoretical methods that these interactions were validate, wherein the QTAIM integrations and SAPT energy partitions have been useful in this regard. Therefore, the great goal concerns to elucidate the interaction strength and if the intermolecular system shall be total, partial or non-covalently bonded, wherein this last one encompasses the most majority of the intermolecular interactions what leading to affirm that chemistry is debatably non-bonded.

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Lu, Chen, Ning Li, Ying Jin, Ying Sun, and Jingang Wang. "Physical Mechanisms of Intermolecular Interactions and Cross-Space Charge Transfer in Two-Photon BDBT-TCNB Co-Crystals." Nanomaterials 12, no. 16 (August 11, 2022): 2757. http://dx.doi.org/10.3390/nano12162757.

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Co-crystal materials formed by stacking different molecules with weak interactions are a hot research topic. In this work, we theoretically investigate the intermolecular interactions and charge transfer properties of the supramolecular BDBT-TCNB co-crystal (BTC). The π-π bonds, hydrogen bonds, and S-N bonds in the BTC bind the BDBT and TCNB molecules together to form a highly ordered co-crystal and lead to the co-crystal’s excellent two-photon absorption (TPA) properties. The intermolecular interactions of the BTC are discussed in detail by the independent gradient model based on Hirshfeld partition (IGMH), atoms in molecules (AIM), electrostatic overlay diagram, and symmetry-adapted perturbation theory (SAPT) energy decomposition; it is found that there is a strong interaction force along the stacking direction. The charge transfer properties of the one-photon absorption (OPA) and TPA of the BTC were investigated by charge density difference (CDD) and transition density matrix (TDM). It is found that the dominant charge transfer mode is the cross-space charge transfer along the stacking direction. Therefore, strong intermolecular interactions will promote intermolecular cross-space charge transfer. This work is of great significance for the design of organic optoelectronic supramolecular materials.

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Clark, Timothy. "Halogen bonds and σ-holes." Faraday Discuss. 203 (2017): 9–27. http://dx.doi.org/10.1039/c7fd00058h.

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The models behind simple bonding theory and the origins of some components often proposed to be involved in weak intermolecular bonds are described with special reference to σ-hole bonding, of which halogen bonds are a subset. A protocol for the analysis of weak intermolecular interactions is proposed on the basis of sound physical principles. This protocol uses three different levels of interaction; “permanent” Coulomb interactions between unperturbed monomers, relaxed Coulomb interactions and dispersion. Of the three, only dispersion is not a real, measurable quantity. It is, however, included in order to describe interactions that cannot be treated entirely by the first two levels.

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Du, Hongchen, Y. Liu, and J. Liu. "THEORETICAL STUDY ON THE INTERMOLECULAR INTERACTIONS OF 1,1-DIAMINO-2,2-DINITROETHYLENE WITH NH3 AND H2O." Latin American Applied Research - An international journal 49, no. 4 (September 21, 2019): 241–48. http://dx.doi.org/10.52292/j.laar.2019.121.

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Density Functional Theory (DFT) and dispersion-corrected density functional theory (DFT-D) were used to study the intermolecular interactions of 1,1-diamino-2,2-dinitroethylene FOX-7/NH3and FOX-7/H2O supermolecules. The geometries optimized from DFT and DFT-D methods are similar.Six optimized supermolecules were characterized to be local energy minima on potential energy surfaces without imaginary frequencies. The intermolecular interaction energy (binding energy) was calculated with basis set superposition error (BSSE) correction. The largest corrected intermolecular interaction energy is FOX-7/NH3 (-43.76 kJ×mol-1), indicating that the interaction between FOX-7 and NH3 is stronger than that of FOX-7/H2O. The same conclusion is obtained from the studies on the infrared spectrum and frontier orbitals.

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Zeng, Yu-Teng, Lu-Lu Bi, Xiao-Feng Zhuo, Ling-Yun Yang, Bo Sun, and Jun-Xia Lu. "Different Intermolecular Interactions Drive Nonpathogenic Liquid–Liquid Phase Separation and Potentially Pathogenic Fibril Formation by TDP-43." International Journal of Molecular Sciences 23, no. 23 (December 3, 2022): 15227. http://dx.doi.org/10.3390/ijms232315227.

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The liquid–liquid phase separation (LLPS) of proteins has been found ubiquitously in eukaryotic cells, and is critical in the control of many biological processes by forming a temporary condensed phase with different bimolecular components. TDP-43 is recruited to stress granules in cells and is the main component of TDP-43 granules and proteinaceous amyloid inclusions in patients with amyotrophic lateral sclerosis (ALS). TDP-43 low complexity domain (LCD) is able to de-mix in solution, forming the protein condensed droplets, and amyloid aggregates would form from the droplets after incubation. The molecular interactions regulating TDP-43 LCD LLPS were investigated at the protein fusion equilibrium stage, when the droplets stopped growing after incubation. We found the molecules in the droplet were still liquid-like, but with enhanced intermolecular helix–helix interactions. The protein would only start to aggregate after a lag time and aggregate slower than at the condition when the protein does not phase separately into the droplets, or the molecules have a reduced intermolecular helix–helix interaction. In the protein condensed droplets, a structural transition intermediate toward protein aggregation was discovered involving a decrease in the intermolecular helix–helix interaction and a reduction in the helicity. Our results therefore indicate that different intermolecular interactions drive LLPS and fibril formation. The discovery that TDP-43 LCD aggregation was faster through the pathway without the first protein phase separation supports that LLPS and the intermolecular helical interaction could help maintain the stability of TDP-43 LCD.

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Journal articles on the topic 'Intermolecular interactions'

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