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Theoretical Predictions of the Structures and Electronic Spectra of C60NH+2 with Comparisons with the Isoelectronic Molecules C60O and C60CH2

封继康QIWEN TENG JIKANG FENG AND CHACHUNG SUN

International Journal of Quantum Chemistry, Vol. 55, 35-45 (1995),-0001,():

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摘要/描述

Intermediate neglect of differential overlap (INDO) calculations were used to study two structures of C60NH+2: one of C2v geometry with a bridging NH+2 across the bond between two fused six-membered rings in C60 and the other of Cs geometry with a bridging NH+2 across the bond between a five-and a six-membered ring, We calculated the most stable isomer o1 C60NH+2 to be of C2v, symmetry. It was found that the C2v isomer has a protonated aziridine structure with a bridging C--C bond length of 0.1520nm. The electronic spectra of both isomers of C60NH+2 were calculated. Comparisons were made with the isoelectronic mniecules C60O and C60CH2, cases in which the calculated electronic spectra for the most stable isomers C60O (C2v) and C60CH2 (Czv) are in good agreement with recent experimental results.

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