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The competition and cooperativity of hydrogen/halogen bond and π‐hole bond involving the heteronuclear ethylene analogues
Author(s) -
Shen Shaojie,
Jing Xinyue,
Zhang Xueying,
Li Xiaoyan,
Zeng Yanli
Publication year - 2021
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26513
Subject(s) - chemistry , halogen bond , heteronuclear molecule , halogen , hydrogen bond , crystallography , non covalent interactions , cooperativity , bond energy , bond strength , computational chemistry , stereochemistry , molecule , organic chemistry , nuclear magnetic resonance spectroscopy , alkyl , biochemistry , adhesive , layer (electronics)
The noncovalent interactions involving heteronuclear ethylene analogues H 2 CEH 2 (E = Si, Ge and Sn) have been studied by the Møller–Plesset perturbation theory to investigate the competition and cooperativity between the hydrogen/halogen bond and π‐hole bond. H 2 CEH 2 has a dual role of being a Lewis base and acid with the region of π‐electron accumulation above the carbon atom and the region of π‐electron depletion (π‐hole) above the E atom to participate in the NCX···CE (X = H and Cl) hydrogen/halogen bond and CE···NCY (Y = H, Cl, Li and Na) π‐hole bond, respectively. When HCN/ClCN interacts with H 2 CEH 2 by two sites, the strength of hydrogen bond/halogen bond is stronger than that of π‐hole bond. The π‐hole bond becomes obviously stronger when the metal substituent of YCN (Y = Li and Na) interacting with H 2 CEH 2 , showing the character of partial covalent, its strength is much greater than that of hydrogen/halogen bond. In the ternary complexes, both hydrogen/halogen bond and π‐hole bond are simultaneously strengthened compared to those in the binary complexes, especially in the systems containing alkali metal.

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