Studies on Electronic Structures and Spectra of C75N+

Abstract

Abstract: The 19 isomers of azafullerenes C₇₅N⁺ were studied with series of INDOmethods. It was shown that the isomer in which the carbon atom near C₂(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 UVspectra of C₇₅N⁺ will be red shifted to 700-850 nm compared with those of C₇₆ . The nature of transition was assigned and the reason of red shift was also rationalized.

Key words: Azafullerence, C₇₅N⁺, Electronic spectra, INDO

CLC Number:

O641

TrendMD:

WU Shi, TENG Qi-Wen . Studies on Electronic Structures and Spectra of C₇₅N⁺[J]. Chem. J. Chinese Universities, 2002, 23(1): 132.

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Studies on Electronic Structures and Spectra of C₇₅N⁺

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