Molecular structure, vibrational spectra and nonlinear optical properties of orthoarsenic acid-tris-(hydroxymethyl)-aminomethane DFT study.
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.
Texto completo:
1
Bases de dados:
MEDLINE
Assunto principal:
Compostos Organometálicos
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Arseniatos
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Análise Espectral Raman
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Vibração
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Dinâmica não Linear
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Fenômenos Ópticos
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Modelos Químicos
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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