Theory predicts that the weaker π-accepting ligand diaminoborylene occupies the equatorial position in (OC)4Fe–B(NH2): theoretical study of (OC)4Fe–B(NH2) and (OC)4Fe–BH†
Abstract
Quantum chemical calculations at the NL-DFT (BP86, B3LYP) and CCSD(T) levels of theory predicted that the borylene