氨基二苯氨的电子结构与反应性的理论研究

Theoretical Study on Aminodiphenyiamine’s Electronic Structure and Reactivity

运用G98W量子化学程序,采用HF/321G基组,对氨基二苯氨化合物进行全优化,对其红外光谱特性、电子结构及化学反应性能进行了研究。

In this paper, ab initio calculation of vibration spectrum, electronic structures and reactivity of aminodiphenylamine have been discussed at HF/3-21G level.