Computational Investigation of Solvent Effect on Stability, Electronic and Thermochemical Properties of Iron-Substituted Borirene and Boryl Isomers

Abstract

This study investigates solvent effect on several electronic structure features, i.e. structural stability, orbital energies, HOMO-LUMO gaps and hardness of an iron aminoborirene complex [(η⁵-C₅H₅)(OC)₂Fe{μ- BN(SiH₃)₂C=C}Ph] (closed-isomer) and its isomer the boryl complex [(η⁵-C₅H₅)(OC)₂FeBN(SiH₃)₂C≡CPh] (open-isomer) through polarizable continuum model. Results revealed that the closed isomer is less stable than the open isomer, in solvent. Further, influence of the solvent on the frontier orbitals energies, HOMOLUMO gap, electrophilicity and chemical potential energies of the isomers was studied. Thermochemical analysis was conducted to study closed-open equilibrium and thermochemical parameters (ΔG and ΔH) were computed.