Conductor-like Polarizable Continuum Model (CPCM) solvation analysis in a N-heterocyclic carbene complex of stannocene

We explored solvent effect on the structural, ۱۱۹Sn NMR chemical shift and electronic spectrum for a N-heterocyclic carbene complex of stannocene, Cp۲SnNHC, using MPW۱PW۹۱ 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 (e) and refractive index (nD)) were provided. Correlations of the calculated spectral parameters (d(۱۱۹Sn) and lmax) 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. 

Keywords:

Carbene complex , Solvent effect , ۱۱۹Sn NMR chemical shifts , Kirkwood-Bauer-Magat equation (KBM) , Electronic spectrum