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采用量子化学从头算理论在MP2/6-31G(d,p)水平上对2,2’-二甲基-4,4’-联噻唑顺反异构体,trans-2,2’-二甲基-4,4’-联噻唑-CHCl3(I),cis-2,2’-二甲基-4,4’-联噻唑-CHCl3(II)形成的1∶1氢键复合物进行计算研究.结果表明,2,2’-二甲基-4,4’-联噻唑在气相条件下,反式构象比顺式构象稳定.氯仿与2,2’-二甲基-4,4’-联噻唑形成的复合物存在较强的氢键,表现为氮原子的孤对电子与氯仿分子中C—H反键σ轨道的相互作用,另外形成C—H…Cl弱相互作用,氢键作用使2,2’-二甲基-4,4’-联噻唑的顺式结构在氯仿溶剂比反式结构更稳定.
The cis-2,2’-dimethyl-4,4’-bithiazole cis-trans isomers, trans-2,2’-bis Methyl-4,4’-bithiazole-CHCl3 (I), cis-2,2’-dimethyl-4,4’-bithiazole-CHCl3 The results showed that 2,2’-dimethyl-4,4’-bithiazole had a trans conformation more stable than the cis conformation under gas phase conditions.Compared with 2,2’-dimethyl-4,4 ’ - bithiazole strong hydrogen bond exists in the complex formed by the performance of the nitrogen atom of the lone pair of electrons and chloroform molecule C-H anti-σ bond orbital interaction, in addition to the formation of C-H ... Cl weak interaction, hydrogen bonding The effect of the cis structure of 2,2’-dimethyl-4,4’-bithiazole is more stable in the chloroform solvent than in the trans structure.