【摘要】 在6-31G水平上对方酸(3,4-二羟基-3-环丁烯-1,2-二酮)三种构象异构体进行了SCF计算.结果表明ZZ型异构体最稳定,ZE型次之.用等键反应能量分析方酸的稳定性,并与苯作比较,讨论方酸的芳香性.在6-31G水平上计算了方酸三种构象的振动频率.更多还原

【Abstract】 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 negtive ones, suggesting that squaric acid is not aromatic. Vibrational frequencies have been calculated for the three isomers.更多还原