Stability and electronic spectra of C_(76) N_2 isomers

Stability and electronic spectra of C_(76) N_2 isomers

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摘要 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. 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.

作者滕启文吴师

机构地区 Department of Chemistry

出处《Journal of Zhejiang University-Science B(Biomedicine & Biotechnology)》 SCIE EI CAS CSCD 2005年第6期602-605,共4页 浙江大学学报（英文版）B辑（生物医学与生物技术）

关键词 C76N2 Electronic spectra INDO C76N2 电子光谱稳定性分子结构化学性质

分类号 O621.3 [理学—有机化学]

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Journal of Zhejiang University-Science B(Biomedicine & Biotechnology)

2005年第6期

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Stability and electronic spectra of C_(76) N_2 isomers

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