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| 3，4－二硫方酸的从头算研究 | |
| 引用本文： | 周立新,田安民,李聚才,陈益钊,鄢国森. 3，4－二硫方酸的从头算研究[J]. 高等学校化学学报, 1996, 0(1) |
| 作者姓名： | 周立新 田安民 李聚才 陈益钊 鄢国森 |
| 作者单位： | 四川大学化学系 |
| 摘 要： | 在６－３１Ｇ水平上对３，４－二硫方酸（３，４－二巯基－３－环丁烯－１，２－二酮）的３种平面构象异构体进行ＳＣＦ计算．结果表明，ＺＺ型异构体最稳定，ＺＥ型次之，从等键反应能量分析３，４－二硫方酸的稳定性，与苯作比较探讨其芳香性．并在６－３１Ｇ水平上计算了３种构象的振动频率． |
| 关 键 词： | 3，4－二硫方酸，从头算，等键反应，振动频率 |
An Ab Initio Study of 3,4-Dithiosquaric Acid |
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| ZHOU Li-Xin,TIAN An-Min,LIJu-Cai,CHEN Yi-Zhao,YAN Guo-Sen. An Ab Initio Study of 3,4-Dithiosquaric Acid[J]. Chemical Research In Chinese Universities, 1996, 0(1) | |
| Authors: | ZHOU Li-Xin TIAN An-Min LIJu-Cai CHEN Yi-Zhao YAN Guo-Sen |
| Abstract: | Ab initio SCF calculations of 3,4-dithiosquaric acid are reported in this paper.TheZZ isomer was found to be the most stable one among the three planar isomers. Anisodesmic energy analysis has been carried out at the HF 6-31G/6-31Glevel 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 |
| Keywords: | Dithiosquaric acid Ab initio Isodesmic reaction Vibrational frequency |
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