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Journal articles on the topic 'Intermolecular interactions'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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1

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

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2

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 (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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3

Kumar Panja, Sumit. "Weak Intermolecular Interactions and Molecular Cluster in Ionic Liquids." Oriental Journal of Physical Sciences 6, no. 1-2 (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

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4

Ren, Hai-Chao, Lin-Xiang Ji, Tu-Nan Chen, et al. "Intermolecular Vibration Energy Transfer Process in Two CL-20-Based Cocrystals Theoretically Revealed by Two-Dimensional Infrared Spectra." Molecules 27, no. 7 (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, r

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5

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 (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 es

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6

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

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7

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 (2010): 819–24. http://dx.doi.org/10.1002/bscb.19830920908.

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8

Lovelock, Kevin R. J. "Quantifying intermolecular interactions of ionic liquids using cohesive energy densities." Royal Society Open Science 4, no. 12 (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

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9

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 (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 b

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10

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

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11

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 (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 duri

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12

Kruszynski, Rafal, and Tomasz Sieranski. "The intermolecular interactions in the aminonitromethylbenzenes." Open Chemistry 9, no. 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

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13

Leckband, Deborah, and Jacob Israelachvili. "Intermolecular forces in biology." Quarterly Reviews of Biophysics 34, no. 2 (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 Compariso

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14

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 (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 th

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15

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 (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 th

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16

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 (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 cr

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17

Vargas Fosada, Rubicelia, Jorge Garza, and Ana Martínez. "Exploring Intermolecular and Intramolecular Interactions: A Review beyond Hydrogen Bonds." Journal of the Mexican Chemical Society 68, no. 4 (2024): 970–80. http://dx.doi.org/10.29356/jmcs.v68i4.2306.

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Intermolecular interactions have great relevance in the stability of chemical systems. The most studied non-covalent interactions are hydrogen bonds, but they are not the only ones. Dihydrogen bonds or hydrogen - hydrogen contacts, as well as those that occur between heteroatoms, have also shown to play an important role in the molecular structure of biomolecules, solids, surfaces and other chemical systems. In this article we summarize the main contributions of our group to the study of these intermolecular interactions. Among the most important results generated in our group is the estimatio

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18

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 (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

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19

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

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20

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

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21

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 (2004): s109. http://dx.doi.org/10.1107/s0108767304097843.

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22

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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23

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 (2006): 122–26. http://dx.doi.org/10.1021/pr0503578.

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24

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

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25

Suwinska, Kinga. "Intermolecular interactions in inclusion complexes." Acta Crystallographica Section A Foundations and Advances 70, a1 (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 receptor

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26

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 (2015): s467. http://dx.doi.org/10.1107/s2053273315093109.

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27

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

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28

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

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29

Sweetnam, Sean, Koen Vandewal, Eunkyung Cho, et al. "Characterizing the Polymer:Fullerene Intermolecular Interactions." Chemistry of Materials 28, no. 5 (2016): 1446–52. http://dx.doi.org/10.1021/acs.chemmater.5b03378.

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30

Zoppi, Ariana, Yamila Garro Linck, Gustavo A. Monti, et al. "Studies of pilocarpine:carbomer intermolecular interactions." International Journal of Pharmaceutics 427, no. 2 (2012): 252–59. http://dx.doi.org/10.1016/j.ijpharm.2012.02.005.

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31

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

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32

Kn�zinger, Erich, Pedro Hoffmann, Martina Huth, et al. "Intermolecular interactions in condensed matter." Mikrochimica Acta 93, no. 1-6 (1987): 123–40. http://dx.doi.org/10.1007/bf01201687.

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33

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

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34

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

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35

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 (1992): 75–88. http://dx.doi.org/10.1080/10587259208025807.

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36

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

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37

Dopfer, Otto. "Intermolecular Interactions in Ionic Complexes." CHIMIA 53, no. 5 (1999): 192. https://doi.org/10.2533/chimia.1999.192.

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38

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 usin

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39

Xu, Jiaxi. "Recent Advances in π-Stacking Interaction-Controlled Asymmetric Synthesis". Molecules 29, № 7 (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

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40

White, Mary Anne. "1996 Noranda Award Lecture Thermal properties of solids: Étude in three-part anharmony." Canadian Journal of Chemistry 74, no. 11 (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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41

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 (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 polariza

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42

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 (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

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43

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 (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 intermolecu

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44

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 (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

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45

Resnati, Giuseppe, Elena Boldyreva, Petra Bombicz, and Masaki Kawano. "Supramolecular interactions in the solid state." IUCrJ 2, no. 6 (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 a

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46

Oliveira, Boaz Galdino de. "Why much of Chemistry may be indisputably non-bonded?" Semina: Ciências Exatas e Tecnológicas 43, no. 2 (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 integration

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47

Hathwar, Venkatesha R., Mattia Sist, Mads R. V. Jørgensen, et al. "Quantitative analysis of intermolecular interactions in orthorhombic rubrene." IUCrJ 2, no. 5 (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

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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 (2021): 2956. http://dx.doi.org/10.3390/molecules26102956.

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Abstract:

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 di

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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 (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 pa

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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, includ

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