The server is under maintenance between 08:00 to 12:00 (GMT+08:00), and please visit later.
We apologize for any inconvenience caused
Login  | Sign Up  |  Oriprobe Inc. Feed
China/Asia On Demand
Journal Articles
Laws/Policies/Regulations
Companies/Products
Bookmark and Share
DFT Study on Absorption Spectra of the Three Heteroaromatic Compounds
Author(s): 
Pages: 39-42
Year: Issue:  6
Journal: JOURNAL OF YUNNAN NORMAL UNIVERSITY(NATURAL SCIENCES EDITION)

Keyword:  密度泛函理论六元杂环吸收光谱CIS方法;
Abstract: 利用Gaussian98密度泛函理论(DFT)计算程序B3LYP方法,在6-31G(d, p)水平上对三种六元杂环化合物,进行几何构型优化及其振动分析.在此基础上,用单激发组态相互作用(CIS)方法计算了分子轨道组合系数和三种物质的吸收光谱.计算结果表明:三种化合物分子内部HOMO到LUMO电子跃迁,哒嗪的电子是由杂原子N向C原子转移,而吡嗪和嘧啶电子转移方向刚好相反;计算所得光谱数据与实验结果吻合较好.
Related Articles
No related articles found