Synthesis and spectroscopic behavior for Copper (II) poly N–heterocyclic carben modified on nano silica: A comparative experimental and DFT studies
| Autor: | Sedigheh Rahmaniasl, Majid Moghadam, Mostafa Khajehzadeh, Mehdi Rajabi |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Thermogravimetric analysis
Absorption spectroscopy 010405 organic chemistry Organic Chemistry chemistry.chemical_element 010402 general chemistry 01 natural sciences Copper 0104 chemical sciences Analytical Chemistry Inorganic Chemistry chemistry Molecular vibration Physical chemistry Molecule Molecular orbital Ionization energy Spectroscopy Natural bond orbital |
| Zdroj: | Journal of Molecular Structure. 1230:129660 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2020.129660 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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