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ZJUS-B
Journal of Zhejiang University-SCIENCE B (Biomedicine & Biotechnology)  2005, Vol. 6 Issue ( 6): 28-    DOI: 10.1631/jzus.2005.B0602
    
Stability and electronic spectra of C76N2 isomers
TENG Qi-wen, WU Shi
Department of Chemistry, Zhejiang University, Hangzhou 310027, China
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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.

Key words： Chemistry C76N2      Electronic spectra      INDO     
Received: 24 December 2004     
CLC:  O641  
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TENG Qi-wen, WU Shi. Stability and electronic spectra of C76N2 isomers. Journal of Zhejiang University-SCIENCE B (Biomedicine & Biotechnology), 2005, 6( 6): 28-.

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http://www.zjujournals.com/xueshu/zjus-b/10.1631/jzus.2005.B0602     OR     http://www.zjujournals.com/xueshu/zjus-b/Y2005/V6/I 6/28

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