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Theoretical study on second-order nonlinear optical properties of unsymmetric bis (phenylethynyl) benzene series derivatives

✍ Scribed by Fu Wei; Feng Ji-Kang; Yu Kun-Qian; Ren Ai-Min; Cui Meng; Li Yao-Xian; Sun Chia-Chung

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
408 KB
Volume
18
Category
Article
ISSN
0256-7660

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✦ Synopsis

Abstract

On the basis of ZINDO methods, according to the sum‐overstates (SOS) expression, the program for the calculation of the second‐order nonlinear optical susceptibilities β~ijk~ and β~μ~ of molecules was devised, and the structures and nonlinear optical properties of unsymmetric bis(phenylethynyl) benzene series derivatives were studied. The influence of the molecular conjugated chain lengths, the donor and the acceptor on β~μ~ was examined.

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## Abstract AM1 semi‐empirical method was used to optimize the barbituric acid derivatives substituted with glucosyl **B**~1–5~(series **B**), and the thiobarbituric acid derivatives substituted with glucosyl **T**~1–5~ (series**T**). Based on the optimized structures, INDO/CI method was adopted to