Journal of Molecular Structure, ( ISI ), Volume (1150), No (1), Year (2017-12) , Pages (340-368)

Title : ( Low frequency vibrational spectra and the nature of metal-oxygen bond of alkaline earth metal acetylacetonates )

Authors: H. Fakheri , Sayyed Faramarz Tayyari , M. Momen Heravi , A.Morsali ,

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frequencies of Be, Mg, Ca, Sr, and Ba acetylacetonates complexes. Density functional theory (DFT) calculations have been carried out at the B3LYP level, using LanL2DZ, def2SVP, and mixed, GenECP, (def2SVP for metal ions and 6-311++G** for all other atoms) basis sets. The B3LYP level, with mixed basis sets, was utilized for calculations of vibrational frequencies, IR intensity, and Raman activity. Analysis of the vibrational spectra indicates that there are several bands which could almost be assigned mainly to the metal-oxygen vibrations. The strongest Raman band in this region could be used as a measure of the stability of the complex. The effects of central metal on the bond orders and charge distributions in alkaline earth metal acetylacetonates were studied by the Natural Bond Orbital (NBO) method for fully optimized compounds. Optimization were performed at the B3LYP/6-311++G** level for the lighter alkaline earth metal complexes (Be, Mg, and Ca acetylacetonates) while the B3LYP level, using LanL2DZ (extrabasis, d and f on oxygen and metal atoms), def2SVP and mixed (def2SVP on metal ions and 6-311++G** for all other atoms) basis sets for all understudy complexes. Calculations indicate that the covalence nature of metaloxygen bonds considerably decreases from Be to Ba complexes. The nature of metaloxygen bond was further studied by using Atoms In Molecules (AIM) analysis. The topological parameters, Wiberg bond orders, natural charges of O and metal ions, and also some vibrational band frequencies were correlated with the stability constants of understudy complexes.

Keywords

Alkaline earth acetylacetonates; DFT calculations; Fourier transform IR and Raman spectra; Natural Bond Orbital theory; AIM
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@article{paperid:1063984,
author = {H. Fakheri and Tayyari, Sayyed Faramarz and M. Momen Heravi and A.Morsali},
title = {Low frequency vibrational spectra and the nature of metal-oxygen bond of alkaline earth metal acetylacetonates},
journal = {Journal of Molecular Structure},
year = {2017},
volume = {1150},
number = {1},
month = {December},
issn = {0022-2860},
pages = {340--368},
numpages = {28},
keywords = {Alkaline earth acetylacetonates; DFT calculations; Fourier transform IR and Raman spectra; Natural Bond Orbital theory; AIM analysis},
}

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%0 Journal Article
%T Low frequency vibrational spectra and the nature of metal-oxygen bond of alkaline earth metal acetylacetonates
%A H. Fakheri
%A Tayyari, Sayyed Faramarz
%A M. Momen Heravi
%A A.Morsali
%J Journal of Molecular Structure
%@ 0022-2860
%D 2017

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