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1766907 
Journal Article 
DFT studies of Al-O Raman vibrational frequencies for aquated aluminium species 
Lu, BMei; Jin, XYan; Tang, Jie; Bi, ShuP 
2010 
1 
Journal of Molecular Structure: Theochem
ISSN: 0166-1280
EISSN: 1872-7999 
982 
1-3 
9-15 
WOS:000282929300002 
Raman frequency calculations of wAl(H2O)(6)(3+) and Al(OH)
(4)(-) species in different models were carried out with density functional theory (OFT). Gas-
phase model (GP), polarizable continuum model (PCM), supermolecule model (SM) and supermolecule-
polarizable continuum model (SM-PCM) were considered and frequencies over the wavenumber range
from 0 to 1000 cm(-1) were discussed. The calculated frequencies of the two species in SM-PCM
model are in fair agreement with the observed frequencies in aqueous solution and the average
deviation is 6 cm(-1). Based on the results of Al(H2O)(6)(3+) and Al(OH)(4)(-), the DFT method
and the SM-PCM model were used to study the Al-O Raman bands for some other monomeric and dimeric
aluminiums. The monomeric aluminiums Al(OH)(2+), Al(OH)(2)(+) and Al(OH)(6)(3-) as well as the
dimer Al2O(OH)(6)(2-) were included. As a result, we predict the main Al-O skeleton vibrations of
Al(OH)(H2O)(5)(2+) at 685 cm(-1), trans-Al(OH)(2)(H2O)(4)(+) at 542 cm(-1), Al(OH)(6)(3-) at 510
cm(-1) and Al2O(OH)(6)(2-) at 510 and 699 cm(-1) respectively in Raman spectra of aqueous
solution. It can also be concluded that the calculated frequencies of Al2O(OH)(6)(2-) are close
to the experimental values and the existence of Al(OH)(6)(3-) in aluminate solution cannot be
ruled out. (C) 2010 Elsevier B.V. All rights reserved. 
Aquated aluminium species; Raman spectroscopy; DFT; B3LYP