Electronic Structure Study of Metal Complex {1,1'-o-Phenylenebis(nitrilomethylidyne)di-2-naphtholato}copper(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 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.