Acta Chimica Sinica ›› 1996, Vol. 54 ›› Issue (7): 625-631.     Next Articles

Original Articles

方酸构象和振动光谱的从头算研究

周立新;田安民;陈益钊;李聚才;鄢国森   

  1. 四川大学化学系
  • 发布日期:1996-07-15

An ab initio study of conformations and vibrational frequencies of squaric acid

ZHOU LIXIN;TIAN ANMIN;CHEN YIZHAO;LI JUCAI;YAN GUOSEN   

  • Published:1996-07-15

Ab initio SCF calculations of conformations of squaric acid have been reported. The ZZ isomer is found to be the most stable in the three planar 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 squaric acid is not aromatic. Vibrational frequencies have been calculated for the three isomers.

Key words: ISOMER, AB INITIO CALCULATION, FREQUENCY OF VIBRATION, SQUARIC ACID

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