Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ( ISI ), Volume (190), No (1), Year (2018-2) , Pages (15-22)

Title : ( Structure, isomerism, and vibrational assignment of aluminumtrifluoroacetylacetonate. An experimental and theoretical study )

Authors: Raheleh Afzali , Mohamad Vakili , elham boloori , Sayyed Faramarz Tayyari , A.-R. Nekoei , Mahnoosh Hakimitabar , Vahidreza Darugar ,

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An interpretation of the experimental IR and Raman spectra of Aluminum (III) trifluoroacetylacetonate (Al(TFAA)3) complex, which were synthesized by us, is first reported here. The charge distribution, isomerism, strength of metal oxygen binding and vibrational spectral properties for this complex structure were theoretically investigated through population analysis, geometry optimization and harmonic frequency calculations, performed at B3LYP/6-311G* level of theory. In the population analysis, two different approaches reffered to as “Atoms in molecules (AIM)”, and “Natural Bond Orbital (NBO)” were used. According to the calculation resuls, the energy difference between the cis and trans isomers of Al(TFAA)3 is very small and indicates that both isomers coexist in the sample in comparable proportions. Comparison of the calculated frequency and intensity data with the observed IR and Raman spectra of the complex has supported this conclusion. On the other hand, comparison of the structural and vibrational spectral data of Al(TFAA)3, which were experimentally measured and calculated at B3LYP/6-311G* level, with the corresponding data of Aluminum acetylacetonate (Al(AA)3) has revealed the effects of CF3 substitution on the structural and vibrational spectral data associated with the CH3 groups in the complex structure.

Keywords

, Aluminum trifluoroacetylacetonate, DFT, Molecular structure, Vibrational
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@article{paperid:1064159,
author = {Afzali, Raheleh and Vakili, Mohamad and Boloori, Elham and Tayyari, Sayyed Faramarz and A.-R. Nekoei and Hakimitabar, Mahnoosh and Darugar, Vahidreza},
title = {Structure, isomerism, and vibrational assignment of aluminumtrifluoroacetylacetonate. An experimental and theoretical study},
journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},
year = {2018},
volume = {190},
number = {1},
month = {February},
issn = {1386-1425},
pages = {15--22},
numpages = {7},
keywords = {Aluminum trifluoroacetylacetonate; DFT; Molecular structure; Vibrational assignment},
}

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%0 Journal Article
%T Structure, isomerism, and vibrational assignment of aluminumtrifluoroacetylacetonate. An experimental and theoretical study
%A Afzali, Raheleh
%A Vakili, Mohamad
%A Boloori, Elham
%A Tayyari, Sayyed Faramarz
%A A.-R. Nekoei
%A Hakimitabar, Mahnoosh
%A Darugar, Vahidreza
%J Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
%@ 1386-1425
%D 2018

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