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Theoretical Study on the Molecular First Hyperpolarizability of the C36 Fullerene Derivatives With Nitrogen Heterocycle(PDF)

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

Issue:
2009年03期
Page:
66-70
Research Field:
化学
Publishing date:

Info

Title:
Theoretical Study on the Molecular First Hyperpolarizability of the C36 Fullerene Derivatives With Nitrogen Heterocycle
Author(s):
Qian XuZhu XiaoleiShao JinglingJia Yubo
School of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing 21009,China
Keywords:
C36 fu llerene der iva tive CPHF first hyperpo la rizability
PACS:
O641.1
DOI:
-
Abstract:
The structures of 18 C36 fu llerene de riva tives w ith n itrogen he tero cyc le are optim ized at the HF /3-21G leve.l V ibrationa l frequency ana lysis is perform ed at the sam e leve l to assure whethe r the optim ized structures are stab le or not. The first hyperpo larizabilities and o ther physica l properties of them are ca lculated a t the CPHF /3-21G leve .l Results dem onstrate tha t the des igned m o lecules are one-dim ensiona l charge transfer system s, bu t som e prope rties o f these mo lecules a re d ifferent from those o f the traditiona l D-π-A sy stem s. The substitute ( R) w ith acceptors and sm alle r frontier o rb ital energy gap can effec tive ly increase the first hype rpo lar izab ility of the system s. The C36 fullerene der ivatives w ith n itrogen heterocyc le a re nove l non- linear optical m ater ia ls w ith large β/γma x and good v isible- transparence.

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Last Update: 2013-04-23