Ab initio calculations of p-Cl2C6H4 molecule and its Cl-35 NQR parameters

被引：0
|
作者：
Feshin, VP
Konshin, MY
机构：
[1] Institute of Technical Chemistry, Ural Br. of the Russ. Acad. of Sci., 614000 Perm'
来源：
RUSSIAN CHEMICAL BULLETIN | 1996年 / 45卷 / 09期
关键词：
p-dichlorobenzene; ab initio calculations; p-orbital populations; Cl-35 NQR frequency; asymmetry parameter of the electric field gradient at the Cl-35 nuclei;
D O I：
10.1007/BF01430711
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Ab initio calculations of p-dichlorobenzene molecule were carried out using the Hartree-Fock method in the 6-31G* valence-split basis set. The molecule was also calculated by the MNDO method in the valence sp-basis set for comparison. The populations of the valent p-orbitals of the C and Cl atoms were analyzed. The optimized geometry of the molecule as well as its Cl-35 NOR frequency and the asymmetry parameter of the electric field gradient at the Cl-35 nuclei calculated using the populations of the less diffuse components of the valent p-orbitals of the Cl atoms are in agreement with the corresponding experimental values for the alpha-modification of 1,4-Cl2C6H4.
引用
收藏
页码：2060 / 2063
页数：4
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