摘要
采用量子化学ＭＮＤＯ方法，对近期合成的标题化合物进行了理论探讨．计算表明：标题化合物的二种异构体均很稳定，与实验结果一致．４ａ比５ａ体系能量更低．根据理论计算并结合实验值，对异构体结构进行了指认．以上两种结构中，苯基都未与烯硫醚基形成大的π共轭体系．同时还考查了苯基，甲基等存在与否对化合物性质的影响规律．计算结果很好解释了有关化合物的实验数据．为进一步的合成实验提供了理论依据。
Abstract The structures of the title compounds were studied with quantum chemistry semi-empirical MNDO method. By calculation, it was shown that, similar as the experimental results, the two isomers of the title compounds of 4a and 5a are stable, 4a has lower system energy than 5a.Comparing with determination values, the structures of the title compounds were established via calculation. In two isomers, same as shown by the UV value of 4a and 5a, the two phenyl groups were not conjugated with the diene system.
