Competition and interplay between Hydrogen, Tetrel, and Halogen bonds from interactions of COCl2 and HX (X = F, Cl, Br, and I)

被引：10

作者：

Moradkhani, Mohammadmehdi ^{[1
]}

Naghipour, Ali ^{[1
]}

Tyula, Yunes Abbasi ^{[1
]}

机构：

[1] Ilam Univ, Fac Sci, Dept Chem, Ilam 69315516, Iran

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2023年 / 1223卷

关键词：

Hydrogen bond; Halogen bond; Tetrel bond; Non-covalent interaction; Theoretical Calculation; Phosgene; CENTER-DOT-N; MOLECULAR-INTERACTIONS; BASIS-SETS; CHALCOGEN; COMPLEXES; BORON;

D O I：

10.1016/j.comptc.2023.114099

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：

The interaction between phosgene and hydrohalides resulted in the formation of Hydrogen, Tetrel, and Halogen bonds, which were analyzed using MP2/aug-cc-pVTZ level quantum chemistry calculations. A combination of geometrical, spectroscopic, and energetic parameters was used to analyze the obtained complexes. The most stable complexes were made by Hydrogen, Tetrel, and Halogen bonds, respectively. The electronegativity of the halogen atom determined how strong the interactions were. Natural bond orbitals (NBO), atoms in molecules (AIM), and molecular electrostatic potentials (MEPs) were used to analyze the nature and characteristics of all three types of interactions.

引用

页数：10

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