TY - JOUR ID - 142234 TI - Conductor-like Polarizable Continuum Model (CPCM) solvation analysis in a N-heterocyclic carbene complex of stannocene JO - Inorganic Chemistry Research JA - J10.22036 LA - en SN - AU - Samavat, Simin AU - Ghiasi, Reza AU - Mohtat, Bita AD - Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran AD - Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran Y1 - 2021 PY - 2021 VL - 5 IS - 2 SP - 257 EP - 264 KW - Carbene complex KW - Solvent effect KW - 119Sn NMR chemical shifts KW - Kirkwood-Bauer-Magat equation (KBM) KW - Electronic spectrum DO - 10.22036/icr.2021.304488.1116 N2 - 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.  UR - https://www.inorgchemres.org/article_142234.html L1 - https://www.inorgchemres.org/article_142234_543d11ecb71ed9c55cf8a76d02406c36.pdf ER -