Title : ( (Vibrational spectra, normal coordinate analysis, and conformation of bis(a-cyanoacetylacetonato) Cu(II )
Authors: Farzad Gandomi , Mohamad Vakili , Sayyed Faramarz Tayyari ,
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Abstract
Ab initio calculations, Natural Bond Orbital (NBO) and Atoms-in-Molecules (AIM) analyses, and Fourier transform Raman (3200e350 cm1) and infrared (4000e200 cm1) spectral measurements have been made for bis(a-cyanoacetylacetonato)Cu(II), Cu(CNacac)2. The molecular structure and vibrational spectra of Cu(CNacac)2 is compared with those of bis(acetylacetonato)Cu(II), Cu(acac)2. The molecular electronic energies and the equilibrium geometries for all theoretically possible conformations are calculated. A normal coordinate analysis of the vibrational modes has been computed for the most stable conformation of Cu(CNacac)2, D2h symmetry. A complete assignment of the observed band frequencies has been proposed. The metaleO bond strength was investigated by geometry calculations, NBO, AIM, and spectroscopic results to realize the effect of cyano substitution at a-position. All theoretical and vibrational spectroscopic studies confirm stronger metaleligand bond in Cu(CNacac)2 than that in Cu(acac)2.
Keywords
, Copper (II) a, cyanoacetylacetonate; Conformation analysis; NBO; AIM; Vibrational assignment; Normal coordinate analysis
@article{paperid:1055693,
author = {Gandomi, Farzad and Vakili, Mohamad and Tayyari, Sayyed Faramarz},
title = {(Vibrational spectra, normal coordinate analysis, and conformation of bis(a-cyanoacetylacetonato) Cu(II},
journal = {Journal of Molecular Structure},
year = {2016},
volume = {1118},
number = {1},
month = {April},
issn = {0022-2860},
pages = {68--74},
numpages = {6},
keywords = {Copper (II) a-cyanoacetylacetonate; Conformation analysis; NBO; AIM; Vibrational assignment; Normal coordinate analysis},
}
%0 Journal Article
%T (Vibrational spectra, normal coordinate analysis, and conformation of bis(a-cyanoacetylacetonato) Cu(II
%A Gandomi, Farzad
%A Vakili, Mohamad
%A Tayyari, Sayyed Faramarz
%J Journal of Molecular Structure
%@ 0022-2860
%D 2016
