甲巯咪唑互变异构和振动光谱的密度泛函理论研究  

DFT Theoretical Investigation on the Tautomerism and Vibrational Spectra of 2-mercapto-1-methylimidazole

作　　者：陶亚萍[1] 韩礼刚[1] 刘照军[1] 

机构地区：[1]洛阳师范学院物理与电子信息学院,河南洛阳471022

出　　处：《重庆师范大学学报（自然科学版）》2014年第2期84-88,共5页Journal of Chongqing Normal University:Natural Science

基　　金：国家自然科学基金(No.10905028);洛阳市科技发展计划项目(No.1101041A)

摘　　要：甲巯咪唑(MMI)是一种广泛应用于临床治疗的抗甲状腺药物。它有硫醇式和硫酮式两种互变异构体,利用密度泛函理论中的B3LYP混合泛函方法和6-311+G(d,p)基函数组,计算了两种结构的吉布斯自由能。结果表明,硫酮式结构的能量最低,是最稳定的结构。针对硫酮式结构,采用GAR2PED程序得到了MMI分子各振动频率的势能分布,并结合实验测定的数据对各振动频率归属做出了全面地指认,弥补了以往文献未能充分考虑互变异构对振动频率归属影响的缺憾,提供了MMI分子振动光谱的新信息,有益于对与之相关衍生物光谱性质的进一步研究。2-mercapto-l-methylimidazole （MMI） is a kind of important anti-thyroid drug widely used in clinical treatment. MMI ex- ists in thiol and thione tautomeric forms. In order to make sure which one is the stable structure, the calculation of Gibbs free ener- gy was performed by the B3LYP method with the 6-311＋G （d, p） basis set. The results showed that the thione form was the right one we want to find. As a follow-up work, molecular potential energy of each frequency distribution was obtained using the program GAR2PED, and the overall recognition of the vibration frequency assignment was made considering the experimental data. Previous literature didn＇ t consider the impact of tautomerism, so such kind of work can provide more information about the molecular vibra- tional spectra of MMI and is useful for the further study on spectral properties of the related derivative.

关 键 词：甲巯咪唑 互变异构 密度泛函理论 振动光谱 频率归属 

分 类 号：O657.37[理学—分析化学]