Journal of Zhejiang University SCIENCE
(ISSN 1009-3095, Monthly)

2005   Vol. 6B   No. 6   p.602-605

Stability and electronic spectra of C₇₆N₂ isomers

TENG Qi-wen^†, WU Shi

(Department of Chemistry, Zhejiang University, Hangzhou 310027, China)
^†E-mail: wuteng@mail.hz.zj.cn
Received Dec. 24, 2004; revision accepted Mar. 20, 2005

Abstract: Study of geometries of 16 possible isomers for C₇₆N₂ based on C₇₈(C_2v) 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(C_2v) is discussed.

Key words: C₇₆N₂, Electronic spectra, INDO
doi:10.1631/jzus.2005.B0602             CLC number: O641