فهرست نشریات علمی دسترسی آزاد ایران

We explored solvent effect on the structural, 119 Sn NMR chemical shift and electronic spectrum for a N-heterocyclic carbene complex of stannocene, Cp 2 SnNHC, 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 (n D )) were provided. Correlations of the calculated spectral parameters (d( 119 Sn) and l 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.