Molecule Material Design of a Class of PAS and PPY Polymer with Nonlinear Optical Properties

Abstract

Abstract: Based on the three resonant structures of polybenzene(PAS), Polypyridine(PPY) and Polypyrazine(PPYZ), the nonlinear optical(NLO) coefficients of different conjugate monomer oligmers and substituted polymers were calculated. The results showed that the second-order NLOcoefficient of the polymer rises evidently comparing with that of its monomer. The NLOcoefficients of PAS, PPYand PPYZsubstituted by —NH₂ and —NO₂ have a remarkable increase based on the polymers, even reach more than two to three order of magnitude. The second-order NLOcoefficients of all kinds of PPYare all large in the unsubstituted polymers. The value β of PASsubstituted by single —NH₂ and —NO₂, especially the 2 —NH₂ and 5 —NO₂ substituted trans-resonance structure is as high as 3.27×10^-27 esu. It indicates that PASsubstituted by —NH₂ and —NO₂ is a intriguing candidate of NLOmaterial.

Key words: Ploybenzene(PAS), Polypyridine(PPY), Polypyrazine(PPYZ), PM3, Nonlinear optical property

CLC Number:

O641

TrendMD:

SU Zhong-Min, HU Li-Hong, YAN Li-Kai, WANG Rong-Shun, FENG Ji-Kang. Molecule Material Design of a Class of PAS and PPY Polymer with Nonlinear Optical Properties[J]. Chem. J. Chinese Universities, 2002, 23(9): 1731.

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Molecule Material Design of a Class of PAS and PPY Polymer with Nonlinear Optical Properties

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