Stereospinomers of pentacoordinate iron porphyrin complexes: the case of the [Fe(porphyrinato)(CN)]− anions†
Abstract
A computational study of the FeII porphyrinato complexes [Fe(tmp)CN]− and [Fe(tmp)(CN)2]2− in the high- (S = 2) and low-spin (S = 0) states (tmp = tetramethylporphyrinato) unravels the reasons for a thermally accessible high-spin for the tetraphenylporphyrinato analogue of the former. It is shown that the different coordination geometry of the high-spin stereospinomer is in large part responsible for its stability, while a single strong-field cyanide