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Stability and electronic spectra of C76N2 isomers

  • Materials and Chemical Engineering
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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 shortes 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.

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Authors and Affiliations

  1. Department of Chemistry, Zhejiang University, 310027, Hangzhou, China

    Teng Qi-wen & Shi Wu

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  1. Teng Qi-wen
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  2. Shi Wu
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Correspondence to Teng Qi-wen.

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Teng, Qw., Wu, S. Stability and electronic spectra of C76N2 isomers. J Zheijang Univ Sci B 6, 602–605 (2005). https://doi.org/10.1631/jzus.2005.B0602

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  • DOI: https://doi.org/10.1631/jzus.2005.B0602

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