An ab initio study of 3,4-dithiosquaric acid

被引：0

作者：

Zhou, LX ^{[1
]}

Tian, AM ^{[1
]}

Li, JC ^{[1
]}

Chen, YZ ^{[1
]}

Yan, GS ^{[1
]}

机构：

[1] SICHUAN UNIV,DEPT CHEM,CHENGDU 610064,PEOPLES R CHINA

来源：

CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE | 1996年 / 17卷 / 01期

关键词：

3,4-dithiosquaric acid; ab initio; isodesmic reaction; vibrational frequency;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Ab initio SCF calculations of 3, 4-dithiosquaric acid are reported in this paper, The ZZ isomer was found to be the most stable one among the three planar isomers, An isodesmic energy analysis has been carried out at the HF 6-31G*//6-31G* level for these planar isomers, and they have positive isodesmic energies or small negative ones, suggesting that 3,4-dithiosquaric acid is not aromatic possibly, Vibrational frequency has been calculated for the three isomers of 3,4-dithiosquaric acid.

引用

页码：117 / 120

页数：4

共 13 条

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