Solvent effect on the stability and properties of platinum-substituted borirene and boryl isomers: The polarizable continuum model

Abstract

The structure and properties of platinum borirene complex trans-[Cl(PMe₃)₂Pt{μ-BN(SiMe₃)₂C=C}Ph] and its isomer the platinum boryl complex trans–[Cl(PMe₃)₂PtBN(SiMe₃)₂C≡CPh] were investigated theoretically. The solvent effect on the stability, structural parameters, frontier orbital energies, HOMO–LUMO gaps, and hardness of isomers was investigated using the polarizable continuum model (PCM). It was found that borirene isomer is the most stable isomer in the gas phase and solvent. The calculated results show that the presence of solvent reduces the frontier orbital energy of the studied molecules. Geometries obtained from calculations were used to perform NBO analysis.