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Geometries and First Hyperpolarizabilities of Nonlinear Optical Compounds Containing Nitrogen-and Boron-doped Six-membered Rings(PDF)

《南京师大学报(自然科学版)》[ISSN:1001-4616/CN:32-1239/N]

Issue:
2009年04期
Page:
72-76
Research Field:
化学
Publishing date:

Info

Title:
Geometries and First Hyperpolarizabilities of Nonlinear Optical Compounds Containing Nitrogen-and Boron-doped Six-membered Rings
Author(s):
Jia YuboJiang LizhiZhu Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China
Keywords:
HF heterocycle non- linea r optics first hyperpo la rizab ility
PACS:
O641.1
DOI:
-
Abstract:
The optim ized structures, first hype rpo lar izab ilities and other physical prope rties o f title mo lecu les are invest-i gated using theH F/6- 31G( d) / /CPH F /6- 31G( d) m ethod. The effec t of substituen t pos ition o f donor /accepto r and po larizability on the first hype rpo larizab ilities of sy stem s is analyzed and discussed based on the results, wh ich is helpfu l fo r design ing novel non- linear optica lm ater ia ls.

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Last Update: 2013-04-23