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Theoretical study on the influence of the Mg2+ and Al3+ octahedral cations on the vibrational spectra of the hydroxy groups of dioctahedral 2:1 phyllosilicate models

AutorHernández-Haro, N.; Ortega-Castro, Joaquín; Pruneda, Miguel ; Sainz-Díaz, C. Ignacio; Hernández-Laguna, A.
Palabras claveHydroxyl vibrational wavenumbers and intensities
Al and Mg octahedral sheet configurations
DFT vibrational spectrum
Dioctahedral 2:1 phyllosilicates
Fecha de publicación2014
EditorSpringer
CitaciónJournal of Molecular Modeling 20(9): 2402 (2014)
ResumenThe effect on the vibrational spectrum of the hydroxy groups in dioctahedral 2:1 phyllosilicates of the isomorphous cation substitution of Mg2+ by Al3+ in the octahedral sheet was investigated at the DFT level. Ortho, meta and para Mg2+ configurational polymorphs were defined. The theoretical vibration frequencies of OH groups depend significantly on the nature of the cations they are joined with. Theoretical values are spread out over narrow ranges: 3,612–3,626 cm−1 for ν(AlOHMg), 3,604–3,606 cm−1 for ν(AlOHAl), and 3,657–3,660 cm−1 for ν(MgOHMg); 803–830 cm−1 for δ(AlOHMg), 877 cm−1 for δ(AlOHAl), and 693–711 cm−1 for δ(MgOHMg), in agreement with known experimental values. From the intensities of the XOHY bands, we observe that the vibrational adsorptivities of the ν(OH) vibrations are not the same for all XOHY groups, and that ν(MgOHMg) absorptivity is much lower than that of ν(AlOHAl). These theoretical results should be taken into account in quantitative analysis of experimental vibrational studies in clay minerals, introducing different molar extinction coefficients in the Lambert-Beer law to determine the relative concentrations of both cationic arrangements.
Versión del editorhttp://dx.doi.org/10.1007/s00894-014-2402-6
URIhttp://hdl.handle.net/10261/127212
DOI10.1007/s00894-014-2402-6
Identificadoresdoi: 10.1007/s00894-014-2402-6
issn: 1610-2940
e-issn: 0948-5023
Aparece en las colecciones: (CIN2) Artículos
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