Li Xin ZHOU, Jing Lai ZHANG, An Min TIAN, Guo Sen YAN
中国化学快报. 1996, 7(01): 59-62.
摘要 (
)
可视化
收藏
Results of ab initio SCF calculation of 1,2-dithiosquaric acid (3,4-dihydroxy-3-cyclobutene-1,2-dithione) are reported.The ZZ isomer is found to be the most stable of the three isomers.An isodesmic energy analysis has been carried out at the HF 6-31G'//6-31G' level for the three planar isomers.The three isomers have positive isodesmic energies or small negative ones,suggesting that 1,2-dithiosquaric acid is not aromatic.Vibrational frequencies have also been calculated for the three isomers.