Electronic Structure Study of Metal Complex 1,1’- o-Phenylenebis(nitrilomethylidyne)di-2-naphtholatocopper(II)

摘要：

The complex 1,1’- o-phenylenebis (nitrilomethylidyne) di-2-naphtholato copper(II) was optimized by the DFT method at B3LYP/LANL2DZ level, and the frontier molecular orbitals, natural bond orbitals, nonlinear optical properties and Mülliken charge population of the optimized complex were exploited and analyzed. The calculated results show that the complex has stable structure and it keeps some potential applications in optic materials field.

关键词： metal complex density functional theory B3LYP calculation optic materials

作者: Ruiting Xue Shougang Chen Guanhui Gao Yansheng Yin

作者单位: Institute of Material Science and Engineering, Ocean University of China, Qingdao 266100, PR China

会议类型: 国际会议

会议名称: 第二届多功能材料与结构国际会议

会议地点: 青岛

会议语种:英文

页码: 2207-2210

在线出版日期: 2009-10-09（万方平台首次上网日期，不代表论文的发表时间）