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Molecular structure, vibrational spectra and nonlinear optical properties of orthoarsenic acid-tris-(hydroxymethyl)-aminomethane DFT study.
Ahmed, A Ben; Feki, H; Abid, Y; Minot, C.
Afiliação
  • Ahmed AB; Laboratoire de Physique appliquée, Faculté des Sciences 3018, BP 802, Sfax, Tunisia.
Spectrochim Acta A Mol Biomol Spectrosc ; 75(4): 1315-20, 2010 Apr.
Article em En | MEDLINE | ID: mdl-20117044
In this work, we report a theoretical study on molecular structure, vibrational spectra and nonlinear optical properties of orthoarsenic acid-tris-(hydroxymethyl)-aminomethane (OATA). The theoretical geometrical parameters in the ground state have been investigated by density functional method (B3LYP and BLYP) with 6-311G(d,p) basis set. The influence of intermolecular interactions effects on molecular properties has been considered by calculation performed on (OATA) dimer. The optimized geometric bond lengths and bond angles are in well agreement with the experimental data. As compared to theoretical frequencies of the monomer, the calculated values obtained for (OATA) dimer are in much better agreement with the experiment. All experimental vibrational bands have been discussed and assigned to normal modes on the basis of our theoretical calculations. B3LYP method has shown better fit to experimental ones than BLYP in calculation vibrational frequencies. To investigate nonlinear optical behaviour, the electric dipole moment mu, the polarizability alpha and the hyperpolarizability beta were computed using DFT//B3LYP/6-311G(d,p) method.
Assuntos

Texto completo: 1 Bases de dados: MEDLINE Assunto principal: Compostos Organometálicos / Arseniatos / Análise Espectral Raman / Vibração / Dinâmica não Linear / Fenômenos Ópticos / Modelos Químicos / Conformação Molecular Idioma: En Revista: Spectrochim Acta A Mol Biomol Spectrosc Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2010 Tipo de documento: Article País de afiliação: Tunísia

Texto completo: 1 Bases de dados: MEDLINE Assunto principal: Compostos Organometálicos / Arseniatos / Análise Espectral Raman / Vibração / Dinâmica não Linear / Fenômenos Ópticos / Modelos Químicos / Conformação Molecular Idioma: En Revista: Spectrochim Acta A Mol Biomol Spectrosc Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2010 Tipo de documento: Article País de afiliação: Tunísia