Density functional theory study of the Fourier transform infrared and Raman spectra of dichloro-bis(2,4-pentanedionate)tin(IV)
Identifieur interne : 001B52 ( Main/Exploration ); précédent : 001B51; suivant : 001B53Density functional theory study of the Fourier transform infrared and Raman spectra of dichloro-bis(2,4-pentanedionate)tin(IV)
Auteurs : Claudio A. Téllez S [Brésil] ; Eduardo Hollauer [Brésil] ; M. I. Pais Da Silva [Brésil] ; M. A. Mondrag N [Mexique] ; I. Haiduc [Roumanie] ; M. Curtui [Roumanie]Source :
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [ 1386-1425 ] ; 2000.
English descriptors
Abstract
Fourier transform infrared and Fourier transform Raman spectra of dichloro-bis(2,4-pentanedionate)tin(IV) have been obtained. Density functional theory (DFT) BLYP calculations, have been carried out with the purpose of understanding the metal-ligand region spectra of this compound. Vibrational wavenumbers calculated by BLYP/6-31G* force fields are closed with the experimental results. The percentage of deviation of the bond lengths and bond angles gives a good picture of the normal modes, and serves as a basis for the assignment of the wavenumbers. The calculated geometrical parameters show slight differences compared with the experimental ones, and these differences can be explained by the different physical state of Sn(acac)2Cl2. The DFT-BLYP calculations assumed a free molecule in the gas phase. The experimental wavenumbers are obtained from the spectra of solid samples.
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DOI: 10.1016/S1386-1425(00)00457-1
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Density functional theory (DFT) BLYP calculations, have been carried out with the purpose of understanding the metal-ligand region spectra of this compound. Vibrational wavenumbers calculated by BLYP/6-31G* force fields are closed with the experimental results. The percentage of deviation of the bond lengths and bond angles gives a good picture of the normal modes, and serves as a basis for the assignment of the wavenumbers. The calculated geometrical parameters show slight differences compared with the experimental ones, and these differences can be explained by the different physical state of Sn(acac)2Cl2. The DFT-BLYP calculations assumed a free molecule in the gas phase. 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