Finite Field, Time-dependent and Coupled Perturbed Hartree-Fock Calculation of Nonlinear Optical Properties of Pyridine N-Oxide and Its NH2, NO2-Substituted Derivatives

Chem. J. Chinese Universities ›› 2000, Vol. 21 ›› Issue (4): 590.

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Finite Field, Time-dependent and Coupled Perturbed Hartree-Fock Calculation of Nonlinear Optical Properties of Pyridine N-Oxide and Its NH₂, NO₂-Substituted Derivatives

SU Zhong-Min, FENG Ji-Kang, REN Ai-Min, ZHANG Suo-Qin, SUN Chia-Chun

1. Instituteof Theoretical Chemistry, State Key Laboratoryof Theoreticaland Comp utational Chemistry, Jilin University, Changchun 130023, China;
2. Department of Chemistry, Instituteof Functional Material Chemistry, Northeast Normal University, Changchun 130024, China

Received:1999-03-17 Online:2000-04-24 Published:2000-04-24

Abstract

Abstract: Crystals of pyridine Noxide and its substituted derivatives are the kinds of nonlinear optical materials. By means of Finite Field(FF)/PM3, time dependent and coupled perturbed Hartree-Fock(CPHF)/PM3 calculations, the dipole moments, polarizabilities, first-order hyperpolarizabilities and second-order hyperpolarizabilities of pyridine N-oxide and its NH₂, NO₂-substituted derivatives are obtained. The results show that this kind of compounds possess larger nonlinear optic properties, and suggest that these compounds are good candidates for nonlinear optical materials. 2-NH₂-5-NO₂-Py-1-O and 2-NH₂-4-NO₂-Py-1-O have the largest β, γ among them.

Key words: Pyridine N-oxide, Nonlinear optical property, FF/PM3, FF/AM1, Time-dependent coupled perturbed Hartree-Fock(CPHF)/PM3

CLC Number:

O641

TrendMD:

SU Zhong-Min, FENG Ji-Kang, REN Ai-Min, ZHANG Suo-Qin, SUN Chia-Chun . Finite Field, Time-dependent and Coupled Perturbed Hartree-Fock Calculation of Nonlinear Optical Properties of Pyridine N-Oxide and Its NH₂, NO₂-Substituted Derivatives[J]. Chem. J. Chinese Universities, 2000, 21(4): 590.

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Finite Field, Time-dependent and Coupled Perturbed Hartree-Fock Calculation of Nonlinear Optical Properties of Pyridine N-Oxide and Its NH₂, NO₂-Substituted Derivatives

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