Identification of the Tetrel Bonds between Halide Anions and Carbon Atom of Methyl Groups Using Electronic Criterion

被引：37

作者：

Bartashevich, Ekaterina ^{[1
]}

Matveychuk, Yury ^{[1
]}

Tsirelson, Vladimir ^{[1
,2
]}

机构：

[1] South Ural State Univ, Res Lab Multiscale Modelling Multicomponent Funct, REC Nanotechnol, Chelyabinsk 454080, Russia

[2] DI Mendeleev Univ Chem Technol, Quantum Chem Dept, Moscow 125047, Russia

来源：

MOLECULES | 2019年 / 24卷 / 06期

基金：

俄罗斯基础研究基金会;

关键词：

tetrel bond; electron density; electrostatic potential; potential acting on an electron in molecule; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; NONCOVALENT INTERACTIONS; HALOGEN BOND; DENSITY; COMPLEXES; CRYSTALS; THERMOCHEMISTRY; HYDROGEN;

D O I：

10.3390/molecules24061083

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The consideration of the disposition of minima of electron density and electrostatic potential along the line between non-covalently bound atoms in systems with Hal(-)CH(3)-Y (Hal(-) = Cl, Br; Y = N, O) fragments allowed to prove that the carbon atom in methyl group serves as an electrophilic site provider. These interactions between halide anion and carbon in methyl group can be categorized as the typical tetrel bonds. Statistics of geometrical parameters for such tetrel bonds in CSD is analyzed. It is established that the binding energy in molecular complexes with tetrel bonds correlate with the potential acting on an electron in molecule (PAEM). The PAEM barriers for tetrel bonds show a similar behavior for both sets of complexes with Br- and Cl- electron donors.

引用

页数：12

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