2020
DOI: 10.1063/5.0026168
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Understanding noncovalent bonds and their controlling forces

Abstract: The fundamental underpinnings of noncovalent bonds are presented, focusing on the σ-hole interactions that are closely related to the H-bond. Different means of assessing their strength and the factors that control it are discussed. The establishment of a noncovalent bond is monitored as the two subunits are brought together, allowing the electrostatic, charge redistribution, and other effects to slowly take hold. Methods are discussed that permit prediction as to which site an approaching nucleophile will be … Show more

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Cited by 78 publications
(75 citation statements)
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“…Many other noncovalent interactions contribute to the formation of solids. [81] Examples include CÀ H•••π, cation•••π, and anion•••π interactions, [73] halogen bonds, [82] and contacts involving carbonyl groups. [83,84] To the best of our knowledge, no prior studies incorporating the F -and F k -force description for molecular noncovalent interactions in crystals were made.…”
Section: Introductionmentioning
confidence: 99%
“…Many other noncovalent interactions contribute to the formation of solids. [81] Examples include CÀ H•••π, cation•••π, and anion•••π interactions, [73] halogen bonds, [82] and contacts involving carbonyl groups. [83,84] To the best of our knowledge, no prior studies incorporating the F -and F k -force description for molecular noncovalent interactions in crystals were made.…”
Section: Introductionmentioning
confidence: 99%
“…Intermolecular non-covalent forces of diverse types (from weak dispersion to strong electrostatics) are as important for understanding of condensed phases as covalent bond is for molecules [ 1 , 2 , 3 , 4 , 5 ]. In fact, both intra- and intermolecular forces are necessary for complete description of chemical systems.…”
Section: Introductionmentioning
confidence: 99%
“…The interactions between the central and contact groups are anticipated to be mainly electrostatic in nature, [2,3f, 8,39] with a possible contribution of donor‐acceptor orbital interactions [35,40] and dispersion (particularly for aromatic molecules) [41]…”
Section: Resultsmentioning
confidence: 99%
“…The energies given are corrected for the basis set superposition error (ΔE BSSE ) using the counterpoise method and an energy decomposition analysis is also given as percentages of electrostatic attraction/orbital interactions/dispersion (based on ΔE, not ΔE BSSE ). Energy decomposition analyses of small molecular adducts [39,40d–f] have proven to be useful to probe the physical origins of hydrogen [35,40a] and halogen [40b,c] bonding. The interaction energies as well as the optimised geometries are shown in Figures 2–7 alongside the IsoStar database analyses.…”
Section: Resultsmentioning
confidence: 99%