conductor-like polarizable continuum model (cpcm) solvation analysis in a n-heterocyclic carbene complex of stannocene

We explored solvent effect on the structural, 119sn nmr chemical shift and electronic spectrum for a n-heterocyclic carbene complex of stannocene, cp2snnhc, using mpw1pw91 method. the self-consistent reaction field theory (scrf) based on conductor-like polarizable continuum model (pcm) was used to illustrate the solvent effects. the correlations between the computed parameters and solvent polarity functions (dielectric constant () and refractive index (nd)) were provided. correlations of the calculated spectral parameters ((119sn) and max) with the kirkwood-bauer-magat equation (kbm) and improved form of this equation were provided. fukui function and dual descriptor were used to reveal the study the favorable site of electrophilic attack.