摘要
The 19 isomers of azafullerenes C 75 N + were studied with series of INDO methods. It was shown that the isomer in which the carbon atom near C 2(x) is substituted by the nitrogen atom is the most stable one. The nitrogen atom has negative charge and may become a further center for reaction. The bands of the UV spectra of C 75 N + will be red shifted to 700-850 nm compared with those of C 76 . The nature of transition was assigned and the reason of red shift was also rationalized.
The 19 isomers of azafullerenes C 75 N + were studied with series of INDO methods. It was shown that the isomer in which the carbon atom near C 2(x) is substituted by the nitrogen atom is the most stable one. The nitrogen atom has negative charge and may become a further center for reaction. The bands of the UV spectra of C 75 N + will be red shifted to 700-850 nm compared with those of C 76 . The nature of transition was assigned and the reason of red shift was also rationalized.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2002年第1期132-134,共3页
Chemical Journal of Chinese Universities
基金
吉林大学理论化学计算国家重点实验室资助
