摘要
用ＡＭ１ＭＯ方法计算了质子化卟吩的构型，并通过结构分析、电荷布居分析和前线轨道分析，讨论了其质子化过程的构型变化及Ｒａｍａｎ光谱变化的原因。
The geometries of the protonation process of porphine were calculated by using AM1 MO method.Meanwhile,the reasons of the configurational change and Raman spectroscopic change of the protonated diacid were discussed by means of structure analysis,population analysis and frontier orbital analysis.
出处
《北京师范大学学报（自然科学版）》
CAS
CSCD
1996年第2期246-250,共5页
Journal of Beijing Normal University(Natural Science)
基金
国家自然科学基金
国家教委博士点基金
关键词
质子化作用
构型变化
AM1MO计算
卟吩
散射谱
protonation
configurational change
AM1 MO calculation
Raman spectroscopy
porphine
