Title : ( Vibrational spectra of a-bromo and a-chloro derivatives of tris(acetylacetonato)chromium(III )
Authors: Fatemeh Dolati , Sayyed Faramarz Tayyari , Mohamad Vakili , Ali Ebrahimi ,
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Abstract
acetylacetonato) chromium(III), Cr(ClAA)3 and Cr(BrAA)3, were investigated using the density functional theory (DFT) calculations. The geometrical parameters and harmonic vibrational wavenumbers of the titled compounds were obtained at the B3LYP level, using 6-311 þ G(d) and 6-31G** basis sets. The calculated vibrational wavenumbers were compared with the corresponding experimental results and those of tris(acetylacetonato)chromium(III), Cr(AA)3. The effects of chlorine and bromine substitutions at the apposition on the vibrational spectra and geometry of Cr(AA)3 were studied. The a-halo substitution effects were also investigated using the natural bond orbital, NBO, analysis.
Keywords
, Tris(a, bromo, acetylacetonato); chromium(III); Tris(a, chloro, acetylacetonato); chromium(III); Vibrational assignment; Density functional theory; NBO
@article{paperid:1049430,
author = {Dolati, Fatemeh and Tayyari, Sayyed Faramarz and Vakili, Mohamad and Ali Ebrahimi},
title = {Vibrational spectra of a-bromo and a-chloro derivatives of tris(acetylacetonato)chromium(III},
journal = {Journal of Molecular Structure},
year = {2016},
volume = {1103},
number = {1},
month = {January},
issn = {0022-2860},
pages = {1--8},
numpages = {7},
keywords = {Tris(a-bromo-acetylacetonato); chromium(III); Tris(a-chloro-acetylacetonato); chromium(III); Vibrational assignment; Density functional theory; NBO},
}
%0 Journal Article
%T Vibrational spectra of a-bromo and a-chloro derivatives of tris(acetylacetonato)chromium(III
%A Dolati, Fatemeh
%A Tayyari, Sayyed Faramarz
%A Vakili, Mohamad
%A Ali Ebrahimi
%J Journal of Molecular Structure
%@ 0022-2860
%D 2016
