3,6-双(4-甲基-1,2,3-噻二唑-5-基)-1,2,4三唑并[3,4-b][1,3,4]噻二唑分子的光谱与热力学性质的理论研究  

Theoretical study on spectra and thermodynamic properties of 3,6-bis(4-methyI-1,2,3- thiadiazol-5-yl)-1,2,4-triazolo[3,4-b][1,3,4]thiadiazole

作　　者：陈自然[1] 徐友辉[1] 何展荣[1] 陶果[1] 

机构地区：[1]四川职业技术学院建筑与环境工程系,遂宁629000

出　　处：《四川大学学报（自然科学版）》2011年第4期880-886,共7页Journal of Sichuan University(Natural Science Edition)

基　　金：四川省科技支撑计划项目子项目(2010GZ0131)

摘　　要：采用密度泛函理论在B3LYP/6-31+G~*水平计算研究3,6-双(4-甲基-1,2,3-噻二唑-5-基)-1,2,4三唑并[3,4-b][1,3,4]噻二唑分子的几何结构,光谱,热力学性质.优化得到的最稳定结构与晶体结构一致.气相中最低能量跃迁吸收峰出现在412 nm,溶剂作用使其蓝移29nm,均对应HOMO到LUMO的电子跃迁.298.15 K,标题化合物分子的标准摩尔生成焓和标准摩尔生成自由能分别为3703.19和3972.07 kJ·mol^(-1).The geometry structures, spectra and thermodynamic properties of 3,6-Bis （4-methyl-1,2,3 thiadiazol-5-yl）-l,2,4-triazolo[-3,4-b][1,3,4] thiadiazole molecule were studied at B3LYP/6-31-F G＂ level by using density functional theory. The optimized most stable structure was in good agreement with the crystal structure. In gas, absorption wavelength of the lowest energy excitation was obtained at 412 nm, and solvents made it blue shifted 29 nm, both corresponding to the electron transition of HO MO→LUMO. The standard molar formed enthalpy and free energy of the title compound molecule were respectively was 3703.19 and 3972.07 kJ · mo1^-1 , at 298.15 K.

关 键 词：噻二唑 均三唑 密度泛函理论 光谱 热力学性质 

分 类 号：O346.1[理学—固体力学]