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

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