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 nitr...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.展开更多
文摘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.
