Can we quantitatively evaluate the mutual impacts of intramolecular metal-ligand bonds the same as intermolecular noncovalent bonds?

被引:1
|
作者
Movafagh, Samaneh Sanei [1 ]
Salehzadeh, Sadegh [1 ]
机构
[1] Bu Ali Sina Univ, Fac Chem & Petr Sci, Dept Inorgan Chem, Hamadan, Iran
关键词
SPIN COUPLING-CONSTANTS; CATION-PI INTERACTION; AB-INITIO; HYDROGEN-BONDS; HALOGEN BOND; BASIS-SETS; TERNARY COMPLEXES; BINDING-ENERGIES; TETREL BOND; DIMINUTIVE INTERPLAY;
D O I
10.1039/d4cp01343c
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
In this paper, we have reviewed several equations for calculating the cooperative energy of two chemical bonds between three fragments/species, regardless of whether they are atoms, ions or molecules, and whether the bonds between them are intra- or intermolecular. It is emphasized that two chemical bonds upon cooperation in a new compound change the bond dissociation energy of each other exactly by the same quantitative value, their cooperative energy, regardless of the nature of the bonds or whether one bond is very weak and another one is very strong. However, the final benefit/drawback of weak bonds from this cooperation can be considerably larger than that of strong bonds. The above statements are supported by a computational study on the various types of inter- and intramolecular chemical bonds. The difference between the bond dissociation energies (BDEs) of A-B and A-BC bonds is the same as that of B-C and AB-C bonds, and is equal to the cooperative energies of the bonds.
引用
收藏
页码:15005 / 15017
页数:13
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