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


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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.



Advanced Materials Research (Volumes 79-82)

Edited by:

Yansheng Yin and Xin Wang




R. T. Xue et al., "Electronic Structure Study of Metal Complex {1,1’-[ o-Phenylenebis(nitrilomethylidyne)]di-2-naphtholato}Copper(II) ", Advanced Materials Research, Vols. 79-82, pp. 2207-2210, 2009

Online since:

August 2009




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