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Received: 2004-12-24

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

http://doi.org/10.1631/jzus.2005.B0602


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.

@article{title="Stability and electronic spectra of C76N2 isomers",
author="TENG Qi-wen, WU Shi",
journal="Journal of Zhejiang University Science B",
volume="6",
number="6",
pages="602~605",
year="2005",
publisher="Zhejiang University Press & Springer",
doi="10.1631/jzus.2005.B0602"
}

%0 Journal Article
%T Stability and electronic spectra of C76N2 isomers
%A TENG Qi-wen
%A WU Shi
%J Journal of Zhejiang University SCIENCE B
%V 6
%N 6
%P 602~605
%@ 1673-1581
%D 2005
%I Zhejiang University Press & Springer
%DOI 10.1631/jzus.2005.B0602

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


Abstract: 
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

Reference

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[3] Hummelen, J.C., Knight, B., Pavlovich, J., González, R., Wudl, F., 1995. Isolation of the heterofullerene C59N as its dimmer (C59N)2. Science, 269:1554-1556.

[4] Lamparth, I., Nuber, B., Schick, G., Skiebe, A., GrÖsser, T., Hirsch, A., 1995. C59N+ and C69N+: Isoelectronic heteroanalogues of C60 and C70. Angew. Chem. Int. Ed. Engl., 34(20):2257-2259.

[5] Nuber, B., Hirsh, A., 1996. A new route to nitrogen heterofullerenes and the first synthesis of (C69N)2. Chem. Commun., p.1421-1442.

[6] Pradeep, T., Vijayakrishnan, V., Santra, A.K., Rao, C.N.R., 1991. Interaction of nitrogen with fullerenes: Nitrogen derivatives of C60 and C70. J. Phys. Chem., 95:10564-10568.

[7] Teng, Q.W., Wu, S., Zhu, Z.Y., 2003. Theoretical studies on the structures and electronic spectra of C75B. Int. J. Quantum Chem., 91:39-45.

[8] Wang, S.H., Chen, F., Fann, Y.C., Kashani, M., Malaty, M., Jansen, S.A., 1995. Assessment of the stability of heterohedral fullerenes: A theoretical analysis of C60-xNx and C60-xBx, where x=1 and 2. J. Phys. Chem., 99:6801-6807.

[9] Wu, S., Teng, Q.W., 2002. Studies on electronic structures and spectra of C75N+. Chem. J. Chinese Universities, 23(1):132-134 (in Chinese).

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