Conductor-like Polarizable Continuum Model (CPCM) solvation analysis in a N-heterocyclic carbene complex of stannocene
نویسندگان
1 Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran
2 Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
3 Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran
doi
10.22036/icr.2021.304488.1116چکیده
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 (e) and refractive index (nD)) were provided. Correlations of the calculated spectral parameters (d(119Sn) 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.
