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Received: 2004-12-24

Revision Accepted: 2005-03-20

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Journal of Zhejiang University SCIENCE B 2005 Vol.6 No.6 P.602-605


Stability and electronic spectra of C76N2 isomers

Author(s):  TENG Qi-wen, WU Shi

Affiliation(s):  Department of Chemistry, Zhejiang University, Hangzhou 310027, China

Corresponding email(s):   wuteng@mail.hz.zj.cn

Key Words:  C76N2, Electronic spectra, INDO

TENG Qi-wen, WU Shi. Stability and electronic spectra of C76N2 isomers[J]. Journal of Zhejiang University Science B, 2005, 6(6): 602-605.

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author="TENG Qi-wen, WU Shi",
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publisher="Zhejiang University Press & Springer",

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%A TENG Qi-wen
%A WU Shi
%J Journal of Zhejiang University SCIENCE B
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%@ 1673-1581
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%I Zhejiang University Press & Springer
%DOI 10.1631/jzus.2005.B0602

T1 - Stability and electronic spectra of C76N2 isomers
A1 - TENG Qi-wen
A1 - WU Shi
J0 - Journal of Zhejiang University Science B
VL - 6
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SP - 602
EP - 605
%@ 1673-1581
Y1 - 2005
PB - Zhejiang University Press & Springer
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DOI - 10.1631/jzus.2005.B0602

Study of geometries of 16 possible isomers for c76N2 based on C78(C2v) by intermediate neglect of differential overlap (INDO) series of methods indicated that the most stable geometry 25,78-c76N2 where two nitrogen atoms substitute two apexes C(25) and C(78) near the shortest X axis and Y axis formed by two hexagons and a pentagon. Electronic structures and spectra of c76N2 were investigated. The reason for the red-shift for absorptions of c76N2 compared with that of C78(C2v) is discussed.

Darkslateblue:Affiliate; Royal Blue:Author; Turquoise:Article


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