Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ( ISI ), Volume (58), Year (2002-1) , Pages (2669-2684)

Title : vibrational assignment of aluminum(III) tris - acetylacetone ( vibrational assignment of aluminum(III) tris - acetylacetone )

Authors: Sayyed Faramarz Tayyari , - - , - - ,

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Abstract

The geometry, frequency and intensity of the vibrational bands of aluminum(III) Tris-acetylacetone Al(AA)3 and its 1,3,5-(13)C derivative were obtained by the Hartree-Fock (HF) and Density Functional Theory (DFT) with the B3LYP, B1LYP, and G96LYP functionals and using the 6-31G* basis set. The calculated frequencies are compared with the solid IR and Raman spectra. All of the measured IR and Raman bands were interpreted in terms of the calculated vibrational modes. Most computed bands are predicted to be at higher wavenumbers than the experimental bands. The calculated bond lengths and bond angles are in good agreement with the experimental results. Analysis of the vibrational spectra indicates a strong coupling between the chelated ring modes. Four bands in the 500-390 cm(-1) frequency range are assigned to the vibrations of metal-ligand bonds.

Keywords

, dft calculations; fourier transform ir amd raman spectra; aluminum(III) tris, acetylacetone
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@article{paperid:201101,
author = {Tayyari, Sayyed Faramarz and -, - and -, -},
title = {vibrational assignment of aluminum(III) tris - acetylacetone},
journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},
year = {2002},
volume = {58},
month = {January},
issn = {1386-1425},
pages = {2669--2684},
numpages = {15},
keywords = {dft calculations; fourier transform ir amd raman spectra; aluminum(III) tris-acetylacetone},
}

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%0 Journal Article
%T vibrational assignment of aluminum(III) tris - acetylacetone
%A Tayyari, Sayyed Faramarz
%A -, -
%A -, -
%J Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
%@ 1386-1425
%D 2002

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