Theoretical Prediction of a Neutral Zero‐Valent Beryllium Compound Isoelectronic with Singlet Carbenes

Abstract

AbstractElectronic structure and reactivity of a neutral Be(0) compound stabilized by N‐donor ligand L [L, bis(imidazolin‐2‐imine)], has been studied using density functional theory. The studied compound is found to have sufficient Be‐L bond dissociation energy. The electronic structure study reveals that this compound is isoelectronic with singlet carbenes. Topological analysis reveals the Be‐L bond to be of donor‐acceptor type. The presence of a rare Be…Hγ agostic interaction is also observed in the compound. The gas phase proton affinity of the compound is found to be very high (> 300 kcal/mol) and should be considered as “super basic”. The proton affinity of this compound (330‐334 kcal/mol) is found to be even higher than those of singlet carbenes. The promising ligating property with Lewis acid BH3 and BeCl2 has been noted. Its complex with BeCl2 is found to have very high bond dissociation energy with a strong Be−Be bond. Our computational results reveal that the proposed compound has the highest Lewis basicity among Be(0) compounds found in literature.