CX_3NO_2(X=F,Cl)分子结构的稳定性

AB INITIO STUDY ON THE MOLECULAR STRUCTRUES AND CHEMICAL BONDS OF CF_3NO_2, CF_2CINO_2,CFCl_2NO_2 AND CCl_3NO_2

分子CF_3NO_2(1)、CF_2CINO_2(2)、CFCl_2NO_2(3)和CCl_3NO_2(4)在光化学和大气化学中是一类重要的分子。虽然它们的许多性质被广泛研究,但是从理论上尤其是ab initio分子轨道法对它们分子结构和化学键的研究报导极少。本文在ab initio/STO-3G水平上,全构型优化,系统地研究了这类分子的结构和各种构型的稳定性,并与实验以及CX_3NO(X=F,Cl)的结构进行了比较。计算采用Gaussian-82程序。在VAX-8350计算机上完成。结果和讨论分子各种稳定构型的键长、键角、Hartree-Fock能量、电荷密度及偶极矩列于表1至表3。

The molecular structures and chemical bonds of CX_3NO_2 (X=F,Cl) have been studied by ab initio method at STO-3G level, full optimized. The results indicate that eclipsed structure and staggered structure have similar energy and similar stability for each molecule, they can co-exist in gas phase. Ab initio results are in agreement with experimental results.