利用密度泛函B3LYP/6-31G*方法,分别将E-三唑烯醇的对应异构体E~R、E~S,Z-三唑烯醇的对应异构体Z~R、Z~S,手性固定相(CSP)以及三唑烯醇的4个异构体与手性固定相(CSP)络合后的分子结构构型全优化。计算结果,三唑烯醇的这4个异构体均能以氢键的形式,与CSP形成复合体;计算表明由于空间效应,E-三唑烯醇的2个手性异构体分子与CSP的结合能力各不相同,因可以通过手型固定相去分离,而Z-三唑烯醇的2个手性异构体分子都能与CSP形成双氢键,结合能相近,却不能通过手性固定相去分离;实验可以证明。 The corresponding isomers E ~ R, E ~ S, Z-triazoles enol of Z-R, Z ~ S, the chiral stationary phase (CSP) and the four structural isomers of triazulene alcohol complexed with the chiral stationary phase (CSP). As a result, all four isomers of triazuleneol can form a complex with CSP in the form of hydrogen bond. The calculations show that the two chiral isomers of E- CSP binding capacity vary, because it can be separated by hand stationary phase, and Z-triazoenol two chiral isomer molecules can form double hydrogen bonds with the CSP, the binding energy can be similar, but not by hand Sexual stationary phase separation; experiment can prove.