Stability and electronic spectra of C76N2 isomers |
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| Authors: | Teng Qi-wen Wu Shi |
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| Institution: | Department of Chemistry, Zhejiang University, Hangzhou 310027, China. wuteng@mail.hz.zj.cn |
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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. |
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| Keywords: | C76N2 Electronic spectra INDO |
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