Literatura científica selecionada sobre o tema "Sigma-Hole interactions"
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Artigos de revistas sobre o assunto "Sigma-Hole interactions"
Lim, Jason Y. C., e Paul D. Beer. "Sigma-Hole Interactions in Anion Recognition". Chem 4, n.º 4 (abril de 2018): 731–83. http://dx.doi.org/10.1016/j.chempr.2018.02.022.
Texto completo da fontePinheiro, Pedro de Sena Murteira, Daniel Alencar Rodrigues, Marina Amaral Alves, Luzineide Wanderley Tinoco, Glaucio Braga Ferreira, Carlos Mauricio Rabello de Sant’Anna e Carlos Alberto Manssour Fraga. "Theoretical and experimental characterization of 1,4-N⋯S σ-hole intramolecular interactions in bioactive N-acylhydrazone derivatives". New Journal of Chemistry 42, n.º 1 (2018): 497–505. http://dx.doi.org/10.1039/c7nj03543h.
Texto completo da fonteAakeröy, Christer B., Saman Alavi, Lee Brammer, David L. Bryce, Timothy Clark, Janet E. Del Bene, Alison J. Edwards et al. "Computational approaches and sigma-hole interactions: general discussion". Faraday Discussions 203 (2017): 131–63. http://dx.doi.org/10.1039/c7fd90061a.
Texto completo da fonteQuiñonero, D. "Sigma-hole carbon-bonding interactions in carbon–carbon double bonds: an unnoticed contact". Physical Chemistry Chemical Physics 19, n.º 23 (2017): 15530–40. http://dx.doi.org/10.1039/c7cp01780d.
Texto completo da fonteHendinejad, Niloufar, e Qadir K. Timerghazin. "Biological control of S-nitrosothiol reactivity: potential role of sigma-hole interactions". Physical Chemistry Chemical Physics 22, n.º 12 (2020): 6595–605. http://dx.doi.org/10.1039/c9cp06377c.
Texto completo da fonteWeinhold, Frank. "Anti-Electrostatic Pi-Hole Bonding: How Covalency Conquers Coulombics". Molecules 27, n.º 2 (7 de janeiro de 2022): 377. http://dx.doi.org/10.3390/molecules27020377.
Texto completo da fonteLee, Jiwon, Lucia Myongwon Lee, Zachary Arnott, Hilary Jenkins, James F. Britten e Ignacio Vargas-Baca. "Sigma-hole interactions in the molecular and crystal structures of N-boryl benzo-2,1,3-selenadiazoles". New Journal of Chemistry 42, n.º 13 (2018): 10555–62. http://dx.doi.org/10.1039/c8nj00553b.
Texto completo da fonteJiao, Yinchun, e Frank Weinhold. "What Is the Nature of Supramolecular Bonding? Comprehensive NBO/NRT Picture of Halogen and Pnicogen Bonding in RPH2···IF/FI Complexes (R = CH3, OH, CF3, CN, NO2)". Molecules 24, n.º 11 (31 de maio de 2019): 2090. http://dx.doi.org/10.3390/molecules24112090.
Texto completo da fonteZierkiewicz, Wiktor, Mariusz Michalczyk e Steve Scheiner. "Noncovalent Bonds through Sigma and Pi-Hole Located on the Same Molecule. Guiding Principles and Comparisons". Molecules 26, n.º 6 (20 de março de 2021): 1740. http://dx.doi.org/10.3390/molecules26061740.
Texto completo da fonteThomas, Sajesh P., Amol G. Dikundwar, Sounak Sarkar, Mysore S. Pavan, Rumpa Pal, Venkatesha R. Hathwar e Tayur N. Guru Row. "The Relevance of Experimental Charge Density Analysis in Unraveling Noncovalent Interactions in Molecular Crystals". Molecules 27, n.º 12 (8 de junho de 2022): 3690. http://dx.doi.org/10.3390/molecules27123690.
Texto completo da fonteTeses / dissertações sobre o assunto "Sigma-Hole interactions"
Syamala, Vishnu Vijayakumar. "Molecular organization in solid-state using sigma-hole interactions : Exploring the effect of crystalline environment". Electronic Thesis or Diss., Université de Lorraine, 2022. https://docnum.univ-lorraine.fr/ulprive/DDOC_T_2022_0214_VIJAYAKUMAR_SYAMALA.pdf.
Texto completo da fonteUnderstanding the fundamentals of the formation and stabilization of non-covalent interactions is of paramount importance in the field of crystal engineering. In this direction, this thesis reports the crystallographic investigation of a sub-class of non-covalent interactions known as sigma-hole interactions. sigma-hole interactions are defined as those involving electrophilic sites (also called sigma-holes) associated to a covalently bonded atom belonging to either p-block (groups 13-18) or d-block (groups 8,11 and 12) of the periodic table, and nucleophilic sites coming from either the same or a different molecule. Depending upon the group of the atom on which the sigma-hole is present, the interaction can be further classified into various sub-classes. Out of these, we have focused on the cases of halogen bond (HaB) and chalcogen bond (ChB) interactions. As compared to the well-established case of hydrogen bonds (HB), the rationale behind the formation and stabilization of HaB and ChB are still less explored. This thesis is aimed exactly in such a direction, to provide a deeper insight into the characteristics of HaB and ChB interactions, mainly by understanding how the electron density is distributed among the interacting pair of atoms and how it eventually influences the molecular organization in solid-state. Two main stream topics of crystallography are covered during the course of this thesis: (i) high-pressure X-ray diffraction studies and (ii) charge density analysis. Structural and electronic investigations are carried out based on the data derived from single-crystal X-ray diffraction (SCXRD) experiments performed either at ambient or extreme conditions. The so-obtained crystal structures were used to derive the electron density distribution in the periodic phases. The electron distributions of the molecular systems extracted from their crystalline environments were used to calculate the electrostatic potential in molecular surfaces and to carry out the topological analyses of the electron density and its laplacian function within the framework of the Quantum Theory of Atoms in Molecules (QTAIM) methodology. The effect of crystalline environments in tuning the properties of sigma-hole interactions is also explored in detail. The information gathered from such analyses is not only helpful to better understand the molecules in hands, but also to design new molecular patterns with the aim to control the structure-properties relationship in molecular crystals
Southern, Scott Alexander. "Investigations of Non-Covalent Carbon Tetrel Bonds by Computational Chemistry and Solid-State NMR Spectroscopy". Thesis, Université d'Ottawa / University of Ottawa, 2016. http://hdl.handle.net/10393/34408.
Texto completo da fonteIbrahim, Mahmoud Arafat Abd el-hamid. "Developments and applications in computer-aided drug discovery". Thesis, University of Manchester, 2012. https://www.research.manchester.ac.uk/portal/en/theses/developments-and-applications-in-computeraided-drug-discovery(eb57dde8-6190-4ea6-8fa8-219693788daf).html.
Texto completo da fonteSedlák, Róbert. "Kvantovo-chemické štúdium nekovalentných interakcií". Doctoral thesis, 2014. http://www.nusl.cz/ntk/nusl-335662.
Texto completo da fonteCapítulos de livros sobre o assunto "Sigma-Hole interactions"
Kumar, Sumit, e Ravindra Kumar. "QUANTITATIVE STUDY OF BIOLOGICALLY IMPORTANT S-NITROSOTHIOL: CONTRIBUTION OF SIGMA-HOLE INTERACTIONS". In Futuristic Trends in Chemical, Material Sciences & Nano Technology Volume 2 Book 12, 89–98. Iterative International Publishers, Selfypage Developers Pvt Ltd, 2023. http://dx.doi.org/10.58532/v2bs12p1ch6.
Texto completo da fonteTrabalhos de conferências sobre o assunto "Sigma-Hole interactions"
Iuras, Sviatoslav, Samira Ahmad, Chiara Cavalleri e Yernur Akashev. "Logging Optimization and Data Analysis Enabling Bypass Pay Identification and Hydrocarbon Quantification with Advanced Pulsed Neutron Behind Casing". In SPE Eastern Europe Subsurface Conference. SPE, 2021. http://dx.doi.org/10.2118/208512-ms.
Texto completo da fonteAkashev, Yernur, Samira Ahmad, Chiara Cavalleri, Yulia Ignatochkina e Yevgenii Solodkiy. "Unlocking Potential in Thinly Laminated Reservoirs Through Cased Hole Pulsed Neutron Logging". In SPE Eastern Europe Subsurface Conference. SPE, 2021. http://dx.doi.org/10.2118/208557-ms.
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