Density functional theory study of the Fourier transform infrared and Raman spectra of dichloro-bis(2,4-pentanedionate)tin(IV)

Fourier transform infrared and Fourier transform Raman spectra of dichloro- bis(2,4-pentanedionate)tin(IV) have been obtained. Density functional theor y (DFT) BLYP calculations, have been carried out with the purpose of unders tanding the metal-ligand region spectra of this compound. Vibrational waven umbers calculated by BLYP/6-31G* force fields are closed with the experimen tal results. The percentage of deviation of the bond lengths and bond angle s gives a good picture of the normal modes, and serves as a basis for the a ssignment of the wavenumbers. The calculated geometrical parameters show sl ight differences compared with the experimental ones, and these differences can be explained by the different physical state of Sn(acac)(2)Cl-2. The D FT-BLYP calculations assumed a free molecule in the gas phase. The experime ntal wavenumbers are obtained from the spectra of solid samples. (C) 2001 E lsevier Science B.V. All rights reserved.