Delocalized π36 Bond in OX2 (X=Halogen) Molecules

被引：2

作者：

Tang, Yi-han ^{[1
]}

Yang, Pu ^{[2
]}

Chen, Meng-yuan ^{[2
]}

Wang, Yu-ru ^{[1
]}

Wang, Jia-xin ^{[2
]}

Xu, Jia-wei ^{[2
,3
]}

机构：

[1] Changzhou Univ, Sch Petrochem Engn, Changzhou 213164, Peoples R China

[2] Nanjing Normal Univ, Sch Chem & Mat Sci, Jiangsu Collaborat Innovat Ctr Biomed Funct Mat, Jiangsu Key Lab New Power Batteries, Nanjing 210023, Peoples R China

[3] Nanjing Normal Univ, Jiangsu Key Lab Numer Simulat Large Scale Complex, Nanjing 210023, Peoples R China

来源：

CHINESE JOURNAL OF CHEMICAL PHYSICS | 2022年 / 35卷 / 03期

关键词：

Theoretical and computational chemistry; Valence shell electron pair repulsion theory; Delocalized pi bond; Delocalization stabilization energy; Dihalogen monoxide; CONSISTENT BASIS-SETS; ZETA VALENCE QUALITY; THERMAL-DECOMPOSITION; TRIMETHYLENEMETHANE; GEOMETRY;

D O I：

10.1063/1674-0068/cjcp2006101

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

OX2 (X=halogen) molecules was studied theoretically. Calculation results show that delocalized pi(6)(3) bonds exist in their electronic structures and O atoms adopt the sp(2) type of hybridization, which violates the prediction of the valence shell electron pair repulsion theory of sp a type. Delocalization stabilization energy is proposed to measure the contribution of delocalized pi(6)(3) bond to energy decrease and proves to bring extra-stability to the molecule. These phenomena can be summarized as a kind of coordinating effect.

引用

页码：542 / 550

页数：9

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