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New D-π-A Molecules Design and Theoretical Study on the First Hyperpolarizability(PDF)

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

Issue:
2010年01期
Page:
73-77
Research Field:
化学
Publishing date:

Info

Title:
New D-π-A Molecules Design and Theoretical Study on the First Hyperpolarizability
Author(s):
Jia YuboZhu XiaoleiJiang Lizhi
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China
Keywords:
heterocy cle non- linear optics first hyperpolar izab ility TCF
PACS:
O626
DOI:
-
Abstract:
The optim ized geom etries, first hyperpo larizabilities, and o the r phy sica l properties o f the designed 42 D- PA m olecules are investigated using theH F/6-31G ( d) / /CPHF /6-31G ( d) m ethod. The effect o f substituents, cha rge transfers between intram o lecular atom s, energy gaps ( ELUMO and EHOMO ) , and the dipo le m om en ts on the first hyperpolarizab ilities o f system s is d iscussed based on the calcu lated resu lts, w hich prov ides theo retical instruction for designing and synthesizing h igh-pe rfo rm ance org an ic non linear optica l ( NLO) m ate rials.

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Last Update: 2013-04-08