Introduction of 5-membered boron-oxygen-heterocyclic carbene and its Si and Ge homologs and the M–L bonding analysis in their complexes with coinage metals: A theoretical study

Abstract

Replacing an oxygen atom with one of the boron atoms in a 5-membered B-Heterocyclic carbene and its Si and Ge congeners (BHEs; E = C, Si, Ge) creates Boron-Oxygen-Heterocyclic divalents (BOHEs) which may have potential uses as organometallic ligands. In addition to a survey on their singlet–triplet energy gap (ΔET-S) for the stability concerns, the nature of the E–M bonds in XBOHE–MCl complexes (M = CuI, AgI, AuI; E = C, Si, Ge; X = F, Cl, Br) is theoretically investigated using the natural bond orbital (NBO), energy decomposition analysis (EDA), and extended transition state natural orbital for chemical valence (ETS-NOCV) analysis. The outcomes show interesting stabilities of singlet/triplet configurations in carbenes, silylenes, and germylenes. Also, the results exhibit that the E–M bonds in the complexes have a higher electrostatic character.