Stability and electronic spectra of C76N2 isomers.
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.
Teng
Qi-wen
QW
Department of Chemistry, Zhejiang University, Hangzhou 310027, China. wuteng@mail.hz.zj.cn
Wu
Shi
S
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*
D017554:Carbon Compounds, Inorganic; D017672:Nitrogen Compounds