Synthesis and spectroscopic behavior for Copper (II) poly N–heterocyclic carben modified on nano silica: A comparative experimental and DFT studies

Abstract

In the present study, copper (II) poly N–heterocyclic carben modified on nano silica, (Cu(II)–PNHCs@(SiO2)n, was synthesized. The structure of Cu(II)–PNHCs@(SiO2)n complex was confirmed by spectroscopic methods such as: FT–IR, UV–vis, thermogravimetric analysis (TGA), transmission electron microscopy (TEM) and scanning electron microscopy (SEM). Also, the molecular structure, vibrational modes, absorption spectra, hyper-conjugative interactions, frontier molecular orbital (FMO), chemical potential (µ), ionization energy (IE), dipole moment (σ), hardness (η) and softness (S) were calculated by using DFT method (B3PW91/DGTZVP) and these experimental and computational parameters were compared with each other. The results provided valuable insights into the significant effect of ligands on complex synthesis, their spectral properties, and their behavior at the molecular level in various media. © 2020