Theoretical Studies on Effect of the Interaction Between Metal and Ligands on Frontier Molecular Orbitals and Nonlinear Optical Properties Within BeQ2 and Its Derivatives

Abstract

Abstract: The calculations of stable structures and binding energies for BeQ₂ and its substituted derivatives have been performed at HF and B3LYP levels. On this basis, changes in frontier molecular orbitals as well as nonlinear optical coefficients have been analysed systematically. It is shown that the interaction between metal and ligand could increase the value of the third order NLO susceptibility γ more significantly than that of the second order NLO susceptibility β; either electrondonor CH₃ or electron acceptor CN can lower the binding energy, which increases the delocalization of electrons in the calculated systems, thus can contribute to improving in NLO properties.

Key words: Organometallic complex, DFT, Binding energy, Nonlinear optical property

CLC Number:

O641

TrendMD:

LIAO Yi, SU Zhong-Min, QIU Yong-Qing, KAN Yu-He, CHEN Ya-Guang, WANG Rong-Shun . Theoretical Studies on Effect of the Interaction Between Metal and Ligands on Frontier Molecular Orbitals and Nonlinear Optical Properties Within BeQ₂ and Its Derivatives[J]. Chem. J. Chinese Universities, 2003, 24(7): 1289.

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Theoretical Studies on Effect of the Interaction Between Metal and Ligands on Frontier Molecular Orbitals and Nonlinear Optical Properties Within BeQ₂ and Its Derivatives

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