有机试剂结构与性质的研究(X)——偶氮苯衍生物结构与吸收光谱的研究

Studies on Structure and Properties of Organic Reagents(Ⅹ)——Study of Structure and Absorption Spectrum of Azobenzene Derivatives

本文应用PPP-SCF-CI法计算了偶氮苯衍生物的结构,发现偶氮苯衍生物波长最大的吸收峰(相应于电子从基态向第一激发态跃迁)是分子内荷移光谱,这些吸收峰的计算值与实验值完全一致.此外,还根据PPP计算结果研究了取代基对吸收光谱的影响.

In order to study the relationship among absorption spectra of organic reagents,the calculation of π-electronic excitation energies of azobenzene derivatives has been carried out by means of PPP-SCF-CI method.The intramolecular charge-transfer character of the first π-π transition was found,A good agreement was obtained between the observed and calculated values for the first π-π excitation.The effect of substituents on the absorption spectrum was studied on the basis of these calculated results.