Stability and electronic spectra of C76N2 isomers.
- Author:
Qi-wen TENG
1
;
Shi WU
Author Information
1. Department of Chemistry, Zhejiang University, Hangzhou 310027, China. wuteng@mail.hz.zj.cn
- Publication Type:Journal Article
- MeSH:
Carbon Compounds, Inorganic;
analysis;
chemistry;
Computer Simulation;
Electronics;
Electrons;
Isomerism;
Models, Chemical;
Models, Molecular;
Nitrogen Compounds;
analysis;
chemistry;
Spectrum Analysis;
methods
- From:
Journal of Zhejiang University. Science. B
2005;6(6):602-605
- CountryChina
- Language:English
-
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.
