Title : ( Authentication of potential energy distribution by VEDA in vibrational assignment some of copper (II) of β-diketone complexes )
Authors: Faezeh Ahmadi , Mohamad Vakili , Vahidreza Darugar , Ali Reza Berenji ,
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Abstract
The harmonic vibrational frequencies of β-diketones copper (II) complexes family were calculated by density functional theory (DFT) at the B3LYP/6-311G(d) level. The results of the DFT calculations were used in normal coordinate analysis, to obtain the potential energy distribution (PED) via VEDA program and quantitative reassignments. Poor agreement between theoretical and experimental vibrational shifts and calculated PEDs in those chelated rings including O–Cu–O, CHα, C=C–C=O stretching, CHα, and CCC in-plane bending was observed, while the results of the vibrational bands of terminal groups alone, such as methyl, ethyl, and phenyl, indicate good agreement with VEDA results. In addition, the PED contributions by VEDA software cannot well explain their metal–ligand bond strength too.
Keywords
, VEDA · Copper (II) complexes of β, diketones · Vibrational spectra · Potential energy distribution (PED)
@article{paperid:1090863,
author = {Ahmadi, Faezeh and Vakili, Mohamad and Darugar, Vahidreza and Ali Reza Berenji},
title = {Authentication of potential energy distribution by VEDA in vibrational assignment some of copper (II) of β-diketone complexes},
journal = {Journal of the Iranian Chemical Society},
year = {2022},
volume = {19},
number = {12},
month = {August},
issn = {1735-207X},
pages = {4659--4667},
numpages = {8},
keywords = {VEDA · Copper (II) complexes of β-diketones · Vibrational spectra · Potential energy distribution (PED)},
}
%0 Journal Article
%T Authentication of potential energy distribution by VEDA in vibrational assignment some of copper (II) of β-diketone complexes
%A Ahmadi, Faezeh
%A Vakili, Mohamad
%A Darugar, Vahidreza
%A Ali Reza Berenji
%J Journal of the Iranian Chemical Society
%@ 1735-207X
%D 2022
