An Ab Initio Study of 3,4-Dithiosquaric Acid

Abstract

Abstract: Ab initio SCFcalculations of 3,4-dithiosquaric acid are reported in this paper.TheZZisomer 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^*//6-31G^* level 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

Key words: 3,4-Dithiosquaric acid, Ab initio, Isodesmic reaction, Vibrational frequency

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ZHOU Li-Xin, TIAN An-Min, LI Ju-Cai, CHEN Yi-Zhao, YAN Guo-Sen. An Ab Initio Study of 3,4-Dithiosquaric Acid[J]. Chem. J. Chinese Universities, 1996, 17(1): 117.

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An Ab Initio Study of 3,4-Dithiosquaric Acid

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