Fourier transform infrared and Raman spectra. Semi empirical AM1 and PM3; MP2/DZV and DFT/B3LYP-6-31G(d) ab initio calculations for dimethylterephthalate (DMT).

Claudio A Téllez, Eduardo Hollauer, Tiago Giannerini, M I Pais da Silva, M A Mondragón, J R Rodríguez, V M Castaño

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 60(8-9) , 2171-80, (2004)

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Abstract

Fourier transform infrared and Raman spectra of dimethylterephthalate (DMT), as microcrystalline powder, have been investigated. The vibrational spectra were calculated using the AM1 and PM3 semi empirical procedures, and the Møller-Plesset (MP2/DZV), and the Becke-Lee, Yang and Parr gradient-corrected correlation functional: B3LYP/6-31G(d) ab initio calculations. On this basis, and assisted with the FT-IR and Raman spectra of the terephthalic acid, an assignment of the vibrational spectra of dimethylterephthalate was proposed. In the calculations, remarkable differences concerning the assignments of the vibrational spectra were noted between the AM1 and PM3 methods. Also, the ab initio procedure shows differences in interpreting the spectra compared with the semi empiric procedures, and among themselves. Calculated geometrical parameters were compared with the experimental values of dimethylterephthalate, diethylterephthalate and terephthalic acid.