title: Stability and electronic spectra of C76N2 isomers.
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 C25 and C78 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.
authors.affiliation: Department of Chemistry, Zhejiang University, Hangzhou 310027, China. wuteng@mail.hz.zj.cn
authors.forename: Qi-wen
authors.initials: QW
authors.lastname: Teng
authors.forename: Shi
authors.initials: S
authors.lastname: Wu
mesh_terms: D017554:Carbon Compounds, Inorganic / Q000032:analysis / Q000737:chemistry*; D003198:Computer Simulation; D004581:Electronics; D004583:Electrons; D007536:Isomerism; D008956:Models, Chemical; D008958:Models, Molecular; D017672:Nitrogen Compounds / Q000032:analysis / Q000737:chemistry*; D013057:Spectrum Analysis / Q000379:methods*
chemical_list: D017554:Carbon Compounds, Inorganic; D017672:Nitrogen Compounds