【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．更多还原

【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更多还原