Theoretical predictions of the structures and electronic spectra of C60NH with comparisons with the isoelectronic molecules C60O and C60CH2

Intermediate neglect of differential overlap (INDO ) calculations were used to study two structures of C₆₀NH: one of C_2ν, geometry with a bridging NH across the bond between two fused six-membered rings in C₆₀ and the other of C_s geometry with a bridging NH across the bond between a five- and a six-membered ring. We calculated the most stable isomer of C₆₀NH to be of C_2ν, symmetry. It was found that the C_2ν isomer has a protonated aziridine structure with a bridging C? C bond length of 0.1520 nm. The electronic spectra of both isomers of C₆₀NH were calculated. Comparisons were made with the isoelectronic molecules C₆₀O and C₆₀CH₂, cases in which the calculated electronic spectra for the most stable isomers C₆₀O (C_2ν) and C₆₀CH₂ (C_2ν) are in good agreement with recent experimental results. © 1995 John Wiley & Sons, Inc.