An ab initio study of conformations and vibrational frequencies of 1,2-dithiosquaric acid

被引：1

作者：

Zhou, LX ^{[1
]}

Zhang, JL ^{[1
]}

Tian, AM ^{[1
]}

机构：

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

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1996年 / 363卷 / 01期

关键词：

ab initio; conformation; 1,2-dithiosquaric acid; vibrational frequency;

D O I：

10.1016/0166-1280(95)04418-3

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：

Results of ab initio SCF calculations on 1,2-dithiosquaric acid (3,4-dihydroxy-3-cyclobutene-1,2-dithione) are reported. The ZZ isomer was found to be the most stable of the three isomers. An isodesmic energy analysis was carried out at the HF 6-31G*//6-31G* level for the three planar isomers. The three isomers have positive or small negative isodesmic energies, suggesting that 1,2-dithiosquaric acid is not aromatic. Vibrational frequencies were also calculated for the three isomers

引用

页码：109 / 114

页数：6

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