|Table of Contents|

Theoretical Study on Molecular First-order Hyperpolarizabilities of Acridine Derivatives(PDF)

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

Issue:
2008年02期
Page:
80-86
Research Field:
化学
Publishing date:

Info

Title:
Theoretical Study on Molecular First-order Hyperpolarizabilities of Acridine Derivatives
Author(s):
Shao Zhiya; Zhu Xiaolei; Qian Xu
College of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China
Keywords:
acr id ine der ivative;  H F;  nonlinear optics;  first hyperpo larizability
PACS:
O641.1
DOI:
-
Abstract:
The structu res o f acr id ine de riv atives are optim ized at theH F/6- 31G( d) leve.l The first hyperpo larizabilities o f these mo lecu les are calcu lated a t the CPH F/6 - 31G ( d) leve.l It is found tha t the e lectron-donor substituents attached to 4- position on benzene r ing and the electron-acceptor substituen ts attached to 11- position on another benzene ring is favorab le fo r increas ing the first hyperpo lar izab lities of acr idine der iva tives. The resu lts demonstrate tha t the kinds o f dono r- acceptor substituen ts on benzene, HOMO - LUMO ene rgy gap, and lone-pa ir e lectrons o f N1 atom have signif-i cant e ffects on mo lecu lar first-order hyperpo larizablity. On the othe r hand, the acr idine derivatives a re new NLO m a ter-i a ls w ith good v isib le- transparent and therm a l stability.

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Last Update: 2013-05-05