THEORETICAL-STUDY OF C60NH 5 6-ISOMERS, 6 /6-ISOMERS/

Semi-empirical and ab initio studies on the structure and spcetra of C -60 NH are reported. The C-s(5/6) isomer with annulene structure is mo re stable than that of C-s(6/6) I isomer. The reaction coordinates for the opening and closing of the transannular bond in the 6/6-closed an d 5/6-open isomers have been calculated. There is a shallow minimum co rresponding to a 6/6-open structure. The H atom of 6/6 isomer can be f ast inverted between two mirror isomers so its NMR spectra show C-2v s ymmetry. The vibrational analysis indicates that the optimized geometr y is surely the minimum energy point in the potential surface. The IR spectra of C60NH are obtained by calculation.