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Journal articles on the topic 'Intramolecular model'

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Author: Grafiati

Published: 10 December 2022

Last updated: 28 January 2023

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1

Feldman, J. L., J. Q. Broughton, L. L. Boyer, D. E. Reich, and M. D. Kluge. "Intramolecular-force-constant model forC60." Physical Review B 46, no. 19 (November 15, 1992): 12731–36. http://dx.doi.org/10.1103/physrevb.46.12731.

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2

Hu, Wenbing, Daan Frenkel, and Vincent B. F. Mathot. "Intramolecular Nucleation Model for Polymer Crystallization." Macromolecules 36, no. 21 (October 2003): 8178–83. http://dx.doi.org/10.1021/ma0344285.

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3

Feldman, J. L., J. Q. Broughton, L. L. Boyer, D. E. Reich, and M. D. Kluge. "Erratum: Intramolecular-force-constant model forC60." Physical Review B 47, no. 15 (April 15, 1993): 10058. http://dx.doi.org/10.1103/physrevb.47.10058.

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4

Dang, Liem X., and B. Montgomery Pettitt. "Simple intramolecular model potentials for water." Journal of Physical Chemistry 91, no. 12 (June 1987): 3349–54. http://dx.doi.org/10.1021/j100296a048.

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5

Uzer, T., and James T. Hynes. "Intramolecular energy transfer in simple model organometallics." Journal of Physical Chemistry 90, no. 16 (July 1986): 3524–27. http://dx.doi.org/10.1021/j100407a014.

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6

Olson, Ryan M., Aleksandr V. Marenich, Christopher J. Cramer, and Donald G. Truhlar. "Charge Model 4 and Intramolecular Charge Polarization." Journal of Chemical Theory and Computation 3, no. 6 (October 25, 2007): 2046–54. http://dx.doi.org/10.1021/ct7001607.

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7

Ishenko, S. Ia, M. V. Vener, and V. M. Mamaev. "Two-dimensional model of intramolecular hydrogen bond." Theoretica Chimica Acta 68, no. 5 (November 1985): 351–62. http://dx.doi.org/10.1007/bf00529056.

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8

Spellmeyer, D. C., and K. N. Houk. "Force-field model for intramolecular radical additions." Journal of Organic Chemistry 52, no. 6 (March 1987): 959–74. http://dx.doi.org/10.1021/jo00382a001.

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9

LI, JUAN-QIN, XIANG-YUAN LI, and FENG WANG. "A THEORETICAL STUDY ON DUAL FLUORESCENCE OF 4-DIMETHYLAMINOPYRIDINE BY POLARIZABLE CONTINUUM MODEL." Journal of Theoretical and Computational Chemistry 07, no. 04 (August 2008): 821–32. http://dx.doi.org/10.1142/s0219633608004143.

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Dual fluorescence spectra of 4-dimethylaminopyridine (DMAP) is investigated using time-dependent density functional theory and complete active space self-consistent field methods. Electronic absorption and emission spectra of DMAP have been investigated in three solvents, that is, cyclohexane, chloroform, and acetonitrile. The present study reveals that the dual fluorescence phenomena of DMAP appear in the cases of acetonitrile and chloroform, but not in cyclohexane. The electronic structures of the ground state and the intramolecular charge transfer states are, therefore, studied in order to reveal the insight of dual fluorescence. Our theoretical results suggest that the twisting of dimethylamino moiety in DMAP is necessary for the intramolecular charge transfer. The mechanism of the dual fluorescence of DMAP is discussed based on the twisted intramolecular charge transfer model and the dual fluorescence phenomenon is explained theoretically.

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10

Polimeno, Antonino, Antonio Barbon, Pier Luigi Nordio, and Wolfgang Rettig. "Stochastic Model for Solvent-Assisted Intramolecular Charge-Transfer." Journal of Physical Chemistry 98, no. 47 (November 1994): 12158–68. http://dx.doi.org/10.1021/j100098a008.

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11

Luigi Nordio, Pier, Antonino Polimeno, and Giacomo Saielli. "Theoretical model of photoinduced intramolecular charge transfer processes." Journal of Photochemistry and Photobiology A: Chemistry 105, no. 2-3 (May 1997): 269–76. http://dx.doi.org/10.1016/s1010-6030(96)04569-8.

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12

Van de Vijver, Ruben, Maarten K. Sabbe, Marie-Françoise Reyniers, Kevin M. Van Geem, and Guy B. Marin. "Ab initio derived group additivity model for intramolecular hydrogen abstraction reactions." Physical Chemistry Chemical Physics 20, no. 16 (2018): 10877–94. http://dx.doi.org/10.1039/c7cp07771h.

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13

Hoppmann, Christian, Ronald Kühne, and Michael Beyermann. "Intramolecular bridges formed by photoswitchable click amino acids." Beilstein Journal of Organic Chemistry 8 (June 13, 2012): 884–89. http://dx.doi.org/10.3762/bjoc.8.100.

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Photoswitchable click amino acids (PSCaa) are amino acids bearing a side chain consisting of a photoswitchable unit elongated with a functional group that allows for a specific click reaction, such as an alkene that can react with the thiol group of a cysteine residue. An intramolecular click reaction results in the formation of a photoswitchable bridge, which can be used for controlling conformational domains in peptides and proteins. The ability to control conformations as well as the efficiency of the intramolecular bridging depends on the length of the PSCaa side chain and the distance to the cysteine residue to be clicked with. On comparing i,i+4 and i,i+7 spacings of PSCaa and cysteine in a model peptide without a preferred conformation, it was seen that the thiol–ene click reaction takes place efficiently in both cases. Upon induction of an α-helical structure by the addition of trifluoroethanol, the thiol click reaction occurs preferentially with the i,i+4 spacing. Even in the presence of glutathione as an additional thiol the click reaction of the PSCaa occurs intramolecularly with the cysteine rather than with the glutathione, indicating that the click reaction may be used even under reducing conditions occurring in living cells.

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14

Sugden, Isaac J., Claire S. Adjiman, and Constantinos C. Pantelides. "Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. II. Smoothed intramolecular potentials." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 75, no. 3 (May 23, 2019): 423–33. http://dx.doi.org/10.1107/s2052520619005778.

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The application of crystal structure prediction (CSP) to industrially relevant molecules requires the handling of increasingly large and flexible compounds. A revised model for the effect of molecular flexibility on the lattice energy that removes the discontinuities and non-differentiabilities present in earlier models (Sugden et al., 2016), with a view to improving the performance of CSP is presented. The approach is based on the concept of computing a weighted average of local models, and has been implemented within the CrystalPredictor code. Through the comparative investigation of several compounds studied in earlier literature, it is shown that this new model results in large reductions in computational effort (of up to 65%) and in significant increases in reliability. The approach is further applied to investigate, for the first time, the computational polymorphic landscape of flufenamic acid for Z′ = 1 structures, resulting in the successful identification of all three experimentally resolved polymorphs within reasonable computational time.

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15

Sumpter, Bobby G., and Donald L. Thompson. "Studies of the intramolecular dynamics of model polyatomic molecules." Journal of Chemical Physics 86, no. 5 (March 1987): 2805–17. http://dx.doi.org/10.1063/1.452082.

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16

Kolafa, Jiří. "A Polarizable Three-Site Water Model with Intramolecular Polarizability." Collection of Czechoslovak Chemical Communications 73, no. 4 (2008): 507–17. http://dx.doi.org/10.1135/cccc20080507.

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The forgotten "atom dipole interaction model" in which several induced dipoles in a molecule can interact is investigated. This model leads to an anisotropic (tensor) polarizability of a molecule using only isotropic (scalar) atomic contributions. A three-site model of water reproducing the experimental tensor polarizability is developed and tested using molecular dynamics calculations.

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17

Singh, Serjinder, Sarita Nagrath, and Minakshi Chanana. "An intramolecular NADH model containing an activating acidic group." Journal of the Chemical Society, Chemical Communications, no. 4 (1986): 282. http://dx.doi.org/10.1039/c39860000282.

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18

Sumpter, Bobby G., and Donald L. Thompson. "Intramolecular vibrational energy flow in model four‐atom systems." Journal of Chemical Physics 82, no. 10 (May 15, 1985): 4557–65. http://dx.doi.org/10.1063/1.448712.

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19

Kurzyński, Michal/. "A model of reversible reaction with slow intramolecular relaxation." Journal of Chemical Physics 101, no. 1 (July 1994): 255–64. http://dx.doi.org/10.1063/1.468177.

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20

Prill, Dragica, Pavol Juhás, Martin U. Schmidt, and Simon J. L. Billinge. "Modelling pair distribution functions (PDFs) of organic compounds: describing both intra- and intermolecular correlation functions in calculated PDFs." Journal of Applied Crystallography 48, no. 1 (January 30, 2015): 171–78. http://dx.doi.org/10.1107/s1600576714026454.

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The methods currently used to calculate atomic pair distribution functions (PDFs) from organic structural models do not distinguish between the intramolecular and intermolecular distances. Owing to the stiff bonding between atoms within a molecule, the PDF peaks arising from intramolecular atom–atom distances are much sharper than those of the intermolecular atom–atom distances. This work introduces a simple approach to calculate PDFs of molecular systems without building a supercell model by using two different isotropic displacement parameters to describe atomic motion: one parameter is used for the intramolecular, the other one for intermolecular atom–atom distances. Naphthalene, quinacridone and paracetamol were used as examples. Calculations were done with theDiffPy-CMIcomplex modelling infrastructure. The new modelling approach produced remarkably better fits to the experimental PDFs, confirming the higher accuracy of this method for organic materials.

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21

Baggioli, Alberto, Carlo A. Cavallotti, and Antonino Famulari. "Exploring short intramolecular interactions in alkylaromatic substrates." Physical Chemistry Chemical Physics 18, no. 42 (2016): 29616–28. http://dx.doi.org/10.1039/c6cp03323g.

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22

Bilton, Clair, Frank H. Allen, Gregory P. Shields, and Judith A. K. Howard. "Intramolecular hydrogen bonds: common motifs, probabilities of formation and implications for supramolecular organization." Acta Crystallographica Section B Structural Science 56, no. 5 (October 1, 2000): 849–56. http://dx.doi.org/10.1107/s0108768100003694.

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A systematic survey of the Cambridge Structural Database (CSD) has identified all intramolecular hydrogen-bonded ring motifs comprising less than 20 atoms with N and O donors and acceptors. The probabilities of formation Pm of the 50 most common motifs, which chiefly comprise five- and six-membered rings, have been derived by considering the number of intramolecular motifs which could possibly form. The most probable motifs (Pm > 85%) are planar conjugated six-membered rings with a propensity for resonance-assisted hydrogen bonding and these form the shortest contacts, whilst saturated six-membered rings typically have Pm < 10%. The influence of intramolecular-motif formation on intermolecular hydrogen-bond formation has been assessed for a planar conjugated model substructure, showing that a donor-H is considerably less likely to form an intermolecular bond if it forms an intramolecular one. On the other hand, the involvement of a carbonyl acceptor in an intramolecular bond does not significantly affect its ability to act as an intermolecular acceptor and thus carbonyl acceptors display a substantially higher inclination for bifurcation if one hydrogen bond is intramolecular.

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23

ISHDORJ, TSEREN-ONOLT, ION PETRE, and VLADIMIR ROGOJIN. "COMPUTATIONAL POWER OF INTRAMOLECULAR GENE ASSEMBLY." International Journal of Foundations of Computer Science 18, no. 05 (October 2007): 1123–36. http://dx.doi.org/10.1142/s0129054107005169.

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The process of gene assembly in ciliates, an ancient group of organisms, is one of the most complex instances of DNA manipulation known in any organism. Three molecular operations Id, hi, and dlad have been postulated for the gene assembly process. We propose in this paper a mathematical model for contextual variants of Id and dlad on strings: recombinations can be done only if certain contexts are present. We prove that the proposed model is Turing-universal.

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24

Hasegawa, Taisuke, and Yoshitaka Tanimura. "A Polarizable Water Model for Intramolecular and Intermolecular Vibrational Spectroscopies." Journal of Physical Chemistry B 115, no. 18 (May 12, 2011): 5545–53. http://dx.doi.org/10.1021/jp111308f.

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25

Vakhnenko, Oleksiy O. "Nonlinear model of intramolecular excitations on a multileg ladder lattice." Physical Review E 60, no. 3 (September 1, 1999): R2492—R2495. http://dx.doi.org/10.1103/physreve.60.r2492.

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26

Charonnat, Jeffrey, Nobuko Nishimura, Bruce Travers, and Jack Waas. "Novel Application of the Intramolecular Prins Reaction: (-)-Anisatin Model Study." Synlett 1996, no. 12 (December 1996): 1162–64. http://dx.doi.org/10.1055/s-1996-5718.

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27

Zhang, Hong, Manhua Zhang, and Tao Shen. "Photoinduced intramolecular electron transfer in an anthraquinone-fluorescein-carbazole model." Journal of Photochemistry and Photobiology A: Chemistry 103, no. 1-2 (February 1997): 63–67. http://dx.doi.org/10.1016/s1010-6030(96)04490-5.

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28

Dolata, Daniel P., and Laurence M. Harwood. "An axiomatic model of the intramolecular Diels-Alder furan reaction." Journal of the American Chemical Society 114, no. 27 (December 1992): 10738–46. http://dx.doi.org/10.1021/ja00053a009.

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29

Packard, B. Z., D. D. Toptygin, A. Komoriya, and L. Brand. "Profluorescent protease substrates: intramolecular dimers described by the exciton model." Proceedings of the National Academy of Sciences 93, no. 21 (October 15, 1996): 11640–45. http://dx.doi.org/10.1073/pnas.93.21.11640.

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30

Gruebele, M. "Bose Statistics Triangle Rule Model for Intramolecular Vibrational Energy Redistribution." Journal of Physical Chemistry 100, no. 30 (January 1996): 12183–92. http://dx.doi.org/10.1021/jp960443i.

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31

Moran, Damian, Rebecca Jacob, Geoffrey P F. Wood, Michelle L Coote, Michael J Davies, Richard A J. O'Hair, Christopher J Easton, and Leo Radom. "Rearrangements in Model Peptide-Type Radicalsvia Intramolecular Hydrogen-Atom Transfer." Helvetica Chimica Acta 89, no. 10 (October 2006): 2254–72. http://dx.doi.org/10.1002/hlca.200690210.

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32

Geyer, Armin, Ursula Huchel, and Richard R. Schmidt. "Conformational analyses of model structures for intramolecular glycoside bond formation." Magnetic Resonance in Chemistry 37, no. 2 (February 1999): 145–48. http://dx.doi.org/10.1002/(sici)1097-458x(199902)37:2<145::aid-mrc418>3.0.co;2-f.

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33

Holt, Asbjørn, and Gunnar Karlström. "An intramolecular induction correction model of the molecular dipole moment." Journal of Computational Chemistry 29, no. 7 (2008): 1084–91. http://dx.doi.org/10.1002/jcc.20867.

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34

Lerrick, Reinner I. "Sonication-Assisted Mitsunobu Etherification of Sterically Encumbered and Intramolecular Hydrogen Demanding Compounds: A Model towards Intramolecular MPV Reduction." IPTEK Journal of Proceedings Series, no. 4 (November 1, 2017): 1. http://dx.doi.org/10.12962/j23546026.y2017i4.3065.

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35

Leslie, DR, and S. Pantelidis. "Intramolecular Catalysis of Dialkyl ω-Aminoalkylphosphonate Hydrolysis." Australian Journal of Chemistry 47, no. 3 (1994): 545. http://dx.doi.org/10.1071/ch9940545.

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The influence that intramolecular catalysis of hydrolysis of O-alkyl S-[2-( dialkylamino )ethyl] alkylphosphonothioates by amino groups may have on the product distribution of the reaction is investigated by study of a series of model compounds. The hydrolysis of diethyl [ω-( ethylamino )alkyl] phosphonates and diethyl [ω-( diethylamino )alkyl] phosphonates has been investigated at 75°C over the pH range 8.21-11.45. Contributions to hydrolysis of the ethoxy groups by intramolecular catalysis by the amino groups have been identified for [2-(amino)ethyl]- and [3-(amino) propyl ]- phosphonates. Secondary and tertiary amino groups assist hydrolysis through general base catalysis. An additional contribution to hydrolysis of the secondary amino compounds by intramolecular nucleophilic catalysis is also observed.

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36

Airaghi, Francesco, Andrea Fiorati, Giordano Lesma, Manuele Musolino, Alessandro Sacchetti, and Alessandra Silvani. "The diketopiperazine-fused tetrahydro-β-carboline scaffold as a model peptidomimetic with an unusual α-turn secondary structure." Beilstein Journal of Organic Chemistry 9 (January 22, 2013): 147–54. http://dx.doi.org/10.3762/bjoc.9.17.

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Aiming at restricting the conformational freedom of tryptophan-containing peptide ligands, we designed a THBC (tetrahydro-β-carboline)-DKP (diketopiperazine)-based peptidomimetic scaffold capable of arranging in an unusual α-turn conformation. The synthesis is based on a diastereoselective Pictet–Spengler condensation to give the THBC core, followed by an intramolecular lactamization to complete the tetracyclic THBC-DKP fused ring system. The presence of conformers bearing the intramolecular thirteen-membered hydrogen bond that characterizes the α-turn structure is confirmed by 1H NMR conformational studies. To the best of our knowledge, this scaffold represents one of the rare examples of a designed constrained α-turn mimic.

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37

Sinha, Sneha, Chelsea Yang, Emily Wu, and William E. Acree. "Abraham Solvation Parameter Model: Examination of Possible Intramolecular Hydrogen-Bonding Using Calculated Solute Descriptors." Liquids 2, no. 3 (July 24, 2022): 131–46. http://dx.doi.org/10.3390/liquids2030009.

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Published solubility data for 4,5-dihydroxyanthraquinone-2-carboxylic acid dissolved in several organic solvents of varying polarity and hydrogen-bonding character are used to calculate the Abraham model solute descriptors. Calculated descriptor values suggest that 4,5-dihydroxyanthraquinone-2-carboxylic acid engages in intramolecular hydrogen formation between the two phenolic hydrogens and the proton acceptor sites (the lone electron pairs) on the neighboring quinone oxygen atom. Our study further shows that existing group contribution and machine learning methods provide rather poor estimates of the experimental-based solute descriptors of 4,5-dihydroxyanthraquinone-2-carboxylic acid, in part because the estimation methods to not account for the likely intramolecular hydrogen-bonds. The predictive aspect of the Abraham model is illustrated by predicting the solubility of 4,5-dihydroxyanthraquinone-2-carboxylic acid in 28 additional organic mono-solvents for which experimental data does not exist.

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38

Hellou, Jocelyne, Gervais Bérubé, Michael J. Newlands, Alex G. Fallis, and Eric J. Gabe. "Intramolecular Diels–Alder reactions of cyclopentadiene systems: Model studies for the total synthesis of the capnellenes." Canadian Journal of Chemistry 66, no. 3 (March 1, 1988): 439–48. http://dx.doi.org/10.1139/v88-077.

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Model studies for a general intramolecular Diels–Alder approach to the tricyclo[6.3.0.02,6]undecene skeleton common to the capnellene marine sesquiterpenes are described. Suitably functionalized cyclopentadiene systems 14 and 21 were synthesized and their cycloaddition reactivity examined. Triene 14 cyclized to the tricyclic adducts 15 and 16. In contrast, the anticipated product 22 from intramolecular cycloaddition of triene 21 was not formed in isolatable yield. Instead the minor adduct (10% yield) possessed an exocyclic double bond and was assigned structure 30 based on its relative stability, as determined by MM2 type calculations, and nuclear magnetic resonance data. X-ray analysis established that the major adduct (40% yield) was a tetracyclic[6.3.1.01,6,01,10]dodecene system corresponding to 32, and which arose from competitive isomerization of the initial diene and cyclization via an exo transition state.

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39

RAISSI, HEIDAR, FARZANEH FARZAD, SHAHIRA ESLAMDOOST, and FARIBA MOLLANIA. "CONFORMATIONAL PROPERTIES AND INTRAMOLECULAR HYDROGEN BONDING OF 3-AMINO-PROPENESELENAL: AN AB INITIO AND DENSITY FUNCTIONAL THEORY STUDIES." Journal of Theoretical and Computational Chemistry 12, no. 04 (June 2013): 1350025. http://dx.doi.org/10.1142/s0219633613500259.

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In the present work a conformational analysis of 3-amino-propeneselenal (APS) was performed using several computational methods, including DFT (B3LYP), MP2 and G2MP2. Harmonic vibrational frequencies were estimated at the same levels to confirm the nature of the stationary points found and also to account for the zero point vibrational energy (ZPVE) correction. Two intramolecular hydrogen bonds (HBs) established between the polar groups were identified by the structural geometric parameters. The excited-state properties of intramolecular hydrogen bonding in hydrogen bonded systems have been investigated theoretically using the time dependent density functional theory (TDDFT) method. The influence of the solvent on the stability order of conformers and the strength of intramolecular hydrogen bonding was considered using the polarized continuum model (PCM), the self-consistent isodensity polarized continuum model (SCI-PCM) and the integral equation formalism-polarizable continuum model (IEF-PCM) methods. The "atoms in molecules" theory of Bader was used to analyze critical points and to study the nature of HB in these systems. Natural bond orbital (NBO) analysis was also performed for better understanding the nature of intramolecular interactions. The calculated the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies show that charge transfer occur within the molecule. Further verification of the obtained transition state structures were implemented via intrinsic reaction coordinate (IRC) analysis. Calculations of the 1 H NMR chemical shift at GIAO/B3LYP/6–311++G** level of theory are also presented.

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40

Tcherkez, Guillaume, Graham Farquhar, Franz Badeck, and Jaleh Ghashghaie. "Theoretical considerations about carbon isotope distribution in glucose of C3 plants." Functional Plant Biology 31, no. 9 (2004): 857. http://dx.doi.org/10.1071/fp04053.

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The origin of the non-statistical intramolecular distribution of 13C in glucose of C3 plants is examined, including the role of the aldolisation of triose phosphates as proposed by Gleixner and Schmidt (1997). A modelling approach is taken in order to investigate the relationships between the intramolecular distribution of 13C in hexoses and the reactions of primary carbon metabolism. The model takes into account C–C bond-breaking reactions of the Calvin cycle and leads to a mathematical expression for the isotope ratios in hexoses in the steady state. In order to best fit the experimentally-observed intramolecular distribution, the values given by the model indicate that (i), the transketolase reaction fractionates against 13C by 4–7‰ and (ii), depending on the photorespiration rate used for estimations, the aldolase reaction discriminates in favour of 13C by 6‰ during fructose-1,6-bisphosphate production; an isotope discrimination by 2‰ against 13C is obtained when the photorespiration rate is high. Additionally, the estimated fractionations are sensitive to the flux of starch synthesis. Fructose produced from starch breakdown is suggested to be isotopically heavier than sucrose produced in the light, and so the balance between these two sources affects the average intramolecular distribution of glucose derived from stored carbohydrates. The model is also used to estimate photorespiratory and day respiratory fractionations that appear to both depend only weakly on the rate of ribulose-1,5-bisphosphate oxygenation.

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41

Skalski, Bohdan, Grazyna Wenska, Stefan Paszyc, and Zdzislaw Stefaniak. "Photocycloaddition of cytosine to 5-methoxyuracil in dinucleotide model compound." Canadian Journal of Chemistry 66, no. 5 (May 1, 1988): 1027–31. http://dx.doi.org/10.1139/v88-170.

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The intramolecular photocycloaddition of cytosine (Cyt) to 5-methoxyuracil (mo5U) in Cyt-(CH2)3-mo5Ura, a dinucleotide model compound, occurs upon irradiation with near ultraviolet light (λ > 300 nm) with the formation of an unstable cyclobutane dimer. The dimer undergoes spontaneous dark deamination with a rate constant k = 9.0 × 10−5 s−1 and t1/2 = 128 min, to give a related uracil derivative.

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42

Karpińska, Grażyna, and Aleksander P. Mazurek. "Studies on Activation of H3 Histamine Receptor: A Mechanistic Model." Zeitschrift für Naturforschung C 50, no. 1-2 (February 1, 1995): 143–47. http://dx.doi.org/10.1515/znc-1995-1-221.

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AbstractThe recognition and the activation mechanism of the H3 histamine receptor was studied based on quantum-chemical calculations. A mechanistic model proposed both for recognition and activation stage clarifies different properties of histamine and α-methylhistamine at the H3 receptor. Interaction with a hypothetical receptor sites leads to the opening of the intramolecular hydrogen bonding in histamine, whereas the α-methylhistamine remains in closed conformation.

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43

Jezierska, Aneta, Peter M. Tolstoy, Jarosław J. Panek, and Aleksander Filarowski. "Intramolecular Hydrogen Bonds in Selected Aromatic Compounds: Recent Developments." Catalysts 9, no. 11 (October 30, 2019): 909. http://dx.doi.org/10.3390/catal9110909.

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A review of intramolecular hydrogen bonding in ortho-hydroxyaryl Schiff bases, ortho-hydroxyaryl Mannich bases, dipyrrins, ortho-hydroxyaryl ketones, ortho-hydroxyaryl amides, and 4-Bora-3a,4a-diaza-s-indacene (BODIPY) dyes with tautomeric sensors as substituents is presented in this paper. Ortho-hydroxy Schiff and Mannich base derivatives are known as model molecules for analysing the properties of intramolecular hydrogen bonding. The compounds under discussion possess physicochemical features modulated by the presence of strong intramolecular hydrogen bonds. The equilibrium between intra- and inter-molecular hydrogen bonds in BODIPY is discussed. Therefore, the summary can serve as a knowledge compendium of the influence of the hydrogen bond on the molecular properties of aromatic compounds.

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44

Sonnay, Marjorie, and Felix Zelder. "Stabilizing intramolecular cobalt–imidazole coordination with a remote methyl group in the backbone of a cofactor B12–protein model." Dalton Transactions 47, no. 31 (2018): 10443–46. http://dx.doi.org/10.1039/c8dt01298a.

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45

Šolc, Milan. "A stochastic model of decomposition of selectively excited polyatomic molecules." Collection of Czechoslovak Chemical Communications 55, no. 7 (1990): 1647–52. http://dx.doi.org/10.1135/cccc19901647.

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In the model proposed it is assumed that intramolecular processes (fluctuation of energy) corresponding to the Poisson process on the time scale occur in excited polyatomic molecules. On the scale of number of events (reorganizations, fluctuations), the probability of decomposition depends on the distance from the termination of the excitation process. This model enables the basic features of the lifetime distribution of selectively excited molecules to be derived.

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46

Tang, Ting-Hua, Dennis M. Whitfield, Stephen P. Douglas, Jiri J. Krepinsky, and Imre G. Csizmadia. "Differential reactivity of carbohydrate hydroxyls in glycosylations. I. Intramolecular interaction of the 5′-hydroxyl group with the heteroaromatic base in a model compound of 2′-deoxycytidine." Canadian Journal of Chemistry 70, no. 9 (September 1, 1992): 2434–48. http://dx.doi.org/10.1139/v92-309.

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Abstract:

It is a well-recognized conjecture that the unusual reactivity of certain carbohydrate hydroxyls in glycosylation reactions is due to non-covalent intramolecular bonding interactions involving that hydroxyl. A model compound 1-[β-D-2′,3′-dideoxyribofuranosyl]-2-(1H)-pyrimidinone, which is related to the poor glycosyl acceptor 2′-deoxy-3′-O,4-N-diacetylcytidine (1), has been studied in order to assess the effects of hydrogen bonding involving 05′—H and the heteroaromatic system present in the molecule. The conformational potential energy surfaces of the model compound (lacking only the acetoxy at C3′ and the acetamido at C4) were calculated, using semiempirical (PM3) and abinitio (STO-3G) methods. The [Formula: see text] intramolecular hydrogen-bonded syn conformation of the model compound is the global minimum at the abinitio level of theory. The existence of this intramolecular hydrogen bonding was confirmed, theoretically, by Bader-type topological analysis of charge distribution at the 3-21G**//STO-3G level of theory. Such a conformation of the model compound strongly resembles that found for 1 by NMR in CD2Cl2 solution. The complex formation between this model compound and BF3 was also studied at the STO-3G, 3-21G**//STO-3G, and 6-31G**//STO-3G levels of theory. The results explain why glycosylation of hydrogen-bonded substrates succeeds when promoted by Lewis acids.

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47

Denayer, Mats, Jelle Vekeman, Frederik Tielens, and Frank De Proft. "Towards a predictive model for polymer solubility using the noncovalent interaction index: polyethylene as a case study." Physical Chemistry Chemical Physics 23, no. 44 (2021): 25374–87. http://dx.doi.org/10.1039/d1cp04346c.

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Abstract:

A novel solubility descriptor is presented based on the non-covalent interaction index, providing information on the solute’s inter- and intramolecular interactions, and its conformation. Polyethylene in (anti)solvent is used as a case-study.

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48

Novikov, Eugene, Andrzej Molski, and Noël Boens. "Identifiability of a model for diffusion-mediated intramolecular excited-state quenching." Journal of Chemical Physics 112, no. 12 (March 22, 2000): 5348–52. http://dx.doi.org/10.1063/1.481104.

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49

Kende, Andrew S., and Cynthia A. Smith. "Synthesis of a Calicheamicin Deoxyaglycone Model by an Intramolecular Acetylide Cyclization." Tetrahedron Letters 29, no. 34 (January 1988): 4217–20. http://dx.doi.org/10.1016/s0040-4039(00)80458-x.

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50

Zhang, Aiqin, Jiuli Zhang, Qiliang Pan, Shuhua Wang, Husheng Jia, and Bingshe Xu. "Synthesis, photoluminescence and intramolecular energy transfer model of a dysprosium complex." Journal of Luminescence 132, no. 4 (April 2012): 965–71. http://dx.doi.org/10.1016/j.jlumin.2011.11.023.

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