双氧/硫杂卟啉及紫菜嗪的结构和构象稳定性的理论研究

Theoretical study of the structures and the stability of dioxaor thiaporphyrin and dioxaor thiaporphyrazine

为了方便今后研究双氧/硫杂卟啉和双氧/硫杂紫菜嗪的内氢迁移反应,首先必须确定各反应物、产物稳定构象的结构,故本文采用B3LYP/6-31 G^(**)法在Gaussian 03程序下,优化双氧/硫杂卟啉和相应的双氧/硫杂紫菜嗪的稳定构象,并分析其结构特点.计算结果表明,芳香性与各体系构象稳定性密切相关,但并不是决定构象稳定性的唯一因素;在中心空穴较小的紫菜嗪体系中,空间位阻,静电作用才是影响构象稳定性的关键因素。

In order to study the transfer reaction of inner hydrogen atoms in dioxaor thiaporphyrin and dioxaor thiaporphyrazine,it s necessary to gain the stable conformations of reactants and products.So the stable conformations of dioxaor thiaporphyrin and corresponding dioxaor thiaporphyrazine were optimized with B3LYP/6-31G^(**) method in Guassian 03 program package,and then its structural characters were analyzed.The calculated results also show that the relative stability of conformations are directly correlate...