Conformation, molecular structure, and vibrational assignment of bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II)
نویسنده:
, , , , ,سال
: 2015
چکیده: Conformational analysis, molecular structure, relative stability, and complete vibrational assignment of bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II), Cu(tmhd)2, were investigated by density functional theory (DFT), Natural Bond Orbital (NBO) theory and Atoms-in-Molecules (AIM) analysis. Fourier transform-Raman and IR spectra of this complex have been also recorded. The theoretical and experimental methods used to investigate the substitution effects of methyl groups by t-butyl (t-but) on the structure and stability of complex. To explore the substitution effects, the structure and vibrational spectra of Cu(tmhd)2 compared with copper(II) acetylacetonate, Cu(acac)2. A complete assignment of the observed band frequencies has been done. Comparing of observed and calculated vibrational spectra suggests coexisting of two conformers in the sample. All theoretical and vibrational spectroscopic results are consisting with a stronger metal–oxygen bond in Cu(tmhd)2 than in Cu(acac)2.
کلیدواژه(گان): Bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II),DFT,FT-IR spectrum,Vibrational assignment,Raman spectrum
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Conformation, molecular structure, and vibrational assignment of bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II)
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contributor author | محمد وکیلی | en |
contributor author | سیدفرامرز طیاری | en |
contributor author | راهله افضلی | en |
contributor author | Mohamad Vakili | fa |
contributor author | Sayyed Faramarz Tayyari | fa |
contributor author | Raheleh Afzali | fa |
date accessioned | 2020-06-06T13:21:26Z | |
date available | 2020-06-06T13:21:26Z | |
date issued | 2015 | |
identifier uri | http://libsearch.um.ac.ir:80/fum/handle/fum/3351563 | |
description abstract | Conformational analysis, molecular structure, relative stability, and complete vibrational assignment of bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II), Cu(tmhd)2, were investigated by density functional theory (DFT), Natural Bond Orbital (NBO) theory and Atoms-in-Molecules (AIM) analysis. Fourier transform-Raman and IR spectra of this complex have been also recorded. The theoretical and experimental methods used to investigate the substitution effects of methyl groups by t-butyl (t-but) on the structure and stability of complex. To explore the substitution effects, the structure and vibrational spectra of Cu(tmhd)2 compared with copper(II) acetylacetonate, Cu(acac)2. A complete assignment of the observed band frequencies has been done. Comparing of observed and calculated vibrational spectra suggests coexisting of two conformers in the sample. All theoretical and vibrational spectroscopic results are consisting with a stronger metal–oxygen bond in Cu(tmhd)2 than in Cu(acac)2. | en |
language | English | |
title | Conformation, molecular structure, and vibrational assignment of bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II) | en |
type | Journal Paper | |
contenttype | External Fulltext | |
subject keywords | Bis(2 | en |
subject keywords | 2 | en |
subject keywords | 6 | en |
subject keywords | 6-tetramethylheptane-3 | en |
subject keywords | 5-dionato)copper(II) | en |
subject keywords | DFT | en |
subject keywords | FT-IR spectrum | en |
subject keywords | Vibrational assignment | en |
subject keywords | Raman spectrum | en |
journal title | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | fa |
pages | 1827-1833 | |
journal volume | 136 | |
journal issue | 0 | |
identifier link | https://profdoc.um.ac.ir/paper-abstract-1044674.html | |
identifier articleid | 1044674 |