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

Document Type : Research Paper

Authors

1 Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran

2 Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran

10.22036/icr.2021.304488.1116

Abstract

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. 

Graphical Abstract

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

Keywords

Volume 5, Issue 2
December 2021
Pages 257-264
  • Receive Date: 12 September 2021
  • Revise Date: 15 December 2021
  • Accept Date: 16 December 2021