Abstract
In current research, a new poly(N‒heterocyclic carbene Pd(II) complex) immobilized on silica nanoparticles (Pd(II)–NHCs)n@nSiO2, was synthesized. The complete structural of (PdII–PNHC)n@nSiO2 was characterized by FT–IR and UV–vis spectroscopic techniques and TGA, TEM, FE–SEM analysis. Also, the complete structure of the (PdII–PNHC)n@nSiO2 was investigated by Modified Perdew–Wang exchange and correlation (MPW1PW91) method with DGTZVP level of theory. In order to better analyze and study the (PdII–PNHC)n@nSiO2, experimental and computational results were compared with each other. In addition, FMO and NBO analysis, natural electronic configuration, optimized geometrical parameters, chemical potential (Р), global hardness (η), global softness (S), electrophilicity index (ω), electronegativity (χ), hybridization and HOMO to LUMO were calculated.
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