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Theoretical Study on the First Hyperpolarizability of New α-oligofuran-alkali Metal Complexes(PDF)

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

Issue:
2011年03期
Page:
84-89
Research Field:
化学
Publishing date:

Info

Title:
Theoretical Study on the First Hyperpolarizability of New α-oligofuran-alkali Metal Complexes
Author(s):
Gu Jingyang; Shi Rongwei; Jiang Lizhi; Wang Yin; Zhu Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China
Keywords:
α-oligofuran; non-linear optics; first hyperpolarizability; DFT
PACS:
O631.1
DOI:
-
Abstract:
The optimized geometries，first hyperpolarizabilities，and other physical properties of 36 α-oligofuran-alkali metal complexes are studied at the B3LYP/6 － 31G( d) / /BHandHLYP/6 － 31G ( d) level． The effect of energy gap ( ELUMO and EHOMO) ，R2 ，polarizability，the distance between two alkali metal atoms，charge transfer on alkali metals，and size of oxygen ring on the first hyperpolarizabilities of systems is discussed based on the calculated results， which provides help for designing and synthesizing new nonlinear optical ( NLO) materials．

References:

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Last Update: 2011-09-15