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.
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