论文部分内容阅读
采用密度泛函理论在B3LYP/6-31+G~*水平计算研究2,5-二(4-溴甲基苯基)-1,3,4噁二唑分子的结构、光谱、热力学性质.结果显示,优化得到的最稳定结构的三个环同在一个平面,两个溴原子偏离平面120°,分别位于平面两端正反方向.气相中最强吸收峰出现在315nm,为S_0到S_1的电子跃迁,溶剂作用使其红移4～6nm.热力学计算表明,标准摩尔焓、标准摩尔热容和标准摩尔熵分别与温度存在二次函数关系.298.15K,2,5-二(4-溴甲基苯基)-1,3,4噁二唑分子的标准摩尔生成焓和标准摩尔生成自由能分别为2708.95和2972.13kJ.mol~(-1).
The structure, spectral and thermodynamic properties of 2,5-bis (4-bromomethylphenyl) -1,3,4-oxadiazole were studied by density functional theory at B3LYP / 6-31 + G ~ * level. The results show that the three rings of the most stable structure obtained are in the same plane and the two bromine atoms deviate from the plane by 120 ° and lie in the positive and negative directions of both ends of the plane respectively.The strongest absorption peak in the gas phase appears at 315 nm as S 0 to S 1 Electronic transition and solvent red shift 4 ~ 6nm.The thermodynamic calculations show that the standard molar enthalpy, standard molar heat capacity and standard molar entropy have a quadratic function with temperature respectively.298.15K, 2,5-bis Methyl phenyl) -1,3,4 oxadiazole standard molar enthalpy of formation and standard molar formation free energy of 2708.95 and 2972.13kJ.mol ~ (-1), respectively.