Electronic Structure Study of Metal Complex {1,1’-[ o-Phenylenebis(nitrilomethylidyne)]di-2-naphtholato}Copper(II)

Rui Ting Xue,Shou Gang Chen,Guan Hui Gao,Yan Sheng Yin

MULTI-FUNCTIONAL MATERIALS AND STRUCTURES II, PTS 1 AND 2（2009）

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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 Mulliken 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.

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关键词

metal complex,density functional theory,B3LYP calculation,optic materials

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