Hepta-Coordinated Vanadium Stabilized Alkaline Earth Dimers: A DFT Study

Abstract

Two hepta-coordinated vanadium carbonyl ligands stabilise alkaline earth metal (Ae; Ae = Be, Mg, Ca, Sr, Ba) dimers in the Ae22+ form in Ae2[V(CO)6]2 complexes. The stability of these complexes is confirmed by the density functional theory-based calculations, and the existence of Ae22+ units is supported by various charge analysis methods. Atoms-in-molecules (AIM) and electron localization function (ELF) analyses indicate the covalent nature of the Ae-Ae bond, whereas the Ae···V interactions are noncovalent. NBO results further confirms the ionic nature of the Ae···V interactions, a conclusion corroborated by energy decomposition analysis (EDA). A comprehensive investigation of the Ae2[V(CO)6]2 complexes, demonstrating their viability and stability is presented.