Theoretical Studies on Second-order Nonlinear Optical Properties of a Series of Novel Push pull Polycyclic Conjugated Molecules

Chem. J. Chinese Universities ›› 2000, Vol. 21 ›› Issue (4): 616.

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Theoretical Studies on Second-order Nonlinear Optical Properties of a Series of Novel Push pull Polycyclic Conjugated Molecules

FU Wei¹, FENG Ji-Kang¹, REN Ai-Min¹, SUN Xiu-Yun¹, JIN Hong-Wei¹, WANG Jiang-Hong², SHEN Yu-Quan²

1. Instituteof Theoretical Chemistry, National Laboratory of Theoreticaland Computational Chemistry, Key Laboratory for Supr amolecular Structureand Spectroscopy, Jilin University, Changchun 130023, China;
2. Instituteof Photographic Chemistry, Academia Sinica, Beijing 100101, China

Received:1999-05-27 Online:2000-04-24 Published:2000-04-24

Abstract

Abstract: On the basis of AM1 and ZINDO, according to the sum over state expression, we devised the program for calculating the nonlinear second order optical susceptibilities β_ijk and β_μ . The structure, electron spectra and β(-2ω, ω, ω), β (0, 0, 0) of a series of novel pull-push polycyclic conjugated molecules have been studied. The influence of molecular conjugated length, molecular backbone, donor on the β was examined. At last, we designed a NLOmaterial with the biggest β_μ .

Key words: Nonlinear optical materials, Molecular design, Second-order nonlinear optical susceptibility

CLC Number:

O644

TrendMD:

FU Wei, FENG Ji-Kang, REN Ai-Min, SUN Xiu-Yun, JIN Hong-Wei, WANG Jiang-Hong, SHEN Yu-Quan . Theoretical Studies on Second-order Nonlinear Optical Properties of a Series of Novel Push pull Polycyclic Conjugated Molecules[J]. Chem. J. Chinese Universities, 2000, 21(4): 616.

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Theoretical Studies on Second-order Nonlinear Optical Properties of a Series of Novel Push pull Polycyclic Conjugated Molecules

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