引用本文:
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.
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.
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.
AB INITIO STUDY OF 1,2-DITHIOSQUARIC ACID
摘要:
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.
English
AB INITIO STUDY OF 1,2-DITHIOSQUARIC ACID
Abstract:
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.
扫一扫看文章
计量
- PDF下载量: 1
- 文章访问数: 1671
- HTML全文浏览量: 32
下载:
