Citation: Li Xin ZHOU, Jing Lai ZHANG, An Min TIAN, Guo Sen YAN. AB INITIO STUDY OF 1,2-DITHIOSQUARIC ACID[J]. Chinese Chemical Letters, ;1996, 7(1): 59-62. shu

AB INITIO STUDY OF 1,2-DITHIOSQUARIC ACID

Department of CHEMISTRY, Sichuan University, Chengdu, 610064

Received Date: 26 May 1995

Fund Project: We gratefully acknowledge the National Science Foundation of China and Special Research Foundation of Doctoral Education of Chinese Unirersities for their grants in support of this work.

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.
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