Crystal and molecular structure of the N-oxyl radicals 1,2-dihydro-3-oxo-2,2-diphenyl-3H-indole 1-oxyl and 1,2-dihydro-2,2-diphenylquinoline 1-oxyl. Attempted calculation of hyperfine coupling constants by the INDO–SCF–MO method

Abstract

Theoretical calculations of hyperfine coupling constants of 1,2-dihydro-3H-3-oxoindole 1-oxyl and 1,2-dihydroquinoline 1-oxyl have been carried out using the semi-epirical INDO–SCF–MO method. The molecular geometries have been determined by X-ray analysis of 1,2-dihydro-3- oxo-2,2-diphenyl-3H-indole 1-oxyl and 1,2-dihydro-2,2- diphenylquinoline 1-oxyl. The application of the semi-empirical INDO–SCF–MO method is discussed.