重氮苯振动光谱的量子化学研究

摘要

The density functional theoretical method has been used to predict the infrared vibrational spectrum of diazobenzene cation theoretically.The typical vibration peaks as well as the normal modes have been identified and analyzed.The substituted sites and solution effects on the absorption wave-number and intensity are also calculated and analyzed.The results would provide a good support in the validation of the chemical reaction process and products.%本文利用当今广泛应用的密度泛函量子化学方法在理论上对重氮苯离子的红外振动光谱进行了理论预测.对该离子中的典型振动峰进行了正则振动模式的指认和分析,对取代基位置和溶剂极性对不同的典型振动的波数和强度影响进行了理论计算和分析.通过本研究可以为化学反应过程和产物的确定以及新物质结构的确认提供很好的理论支持.