A combined spectroscopic and theoretical study of dibutyltin diacetate and dilaurate in supercritical CO2

The Journal of Physical Chemistry. a
Benjamin RenaultThierry Tassaing

Abstract

Two organotin catalysts, namely, dibutyltin dilaurate (DBTDL) and dibutyltin diacetate (DBTDA), commonly used in the synthesis of polyurethanes, have been investigated combining vibrational spectroscopic measurements with molecular modeling. The structure and vibrational spectra of the DBTDA molecule have been simulated using density functional theory. Thus, because of the Sn...O interactions, the lowest energy conformer reveals an asymmetrically chelated structure of the acetate groups with a C2v symmetry. The experimental IR spectra of DBTDA and DBTDL diluted in carbon tetrachloride and in supercritical CO2 show unambiguously that these molecules adopt the asymmetrically chelated conformation in the solvent. A new attribution of the main peaks constituting the respective IR spectra of the catalysts could be carried out. Finally, from the IR spectra of the two catalysts diluted in supercritical CO2 reported as a function of time, it was found that both molecules react slightly with CO2. However, their spectrum remains unchanged at the earliest stage of the polymerization, indicating that these molecules preserve a catalytic activity similar to that noted in conventional organic solvent.

References

Mar 18, 2000·Journal of Computer-aided Molecular Design·G Schaftenaar, J H Noordik
Oct 17, 2002·Journal of the American Chemical Society·Poovathinthodiyil Raveendran, Scott L Wallen
Aug 12, 2005·Chemical Reviews·Jacopo TomasiRoberto Cammi
Jul 13, 2006·The Journal of Physical Chemistry. a·Karl K IrikuraRaghu N Kacker
May 4, 2007·The Journal of Physical Chemistry. a·Benjamin RenaultMarcel Besnard

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Citations

Nov 26, 2010·Physical Chemistry Chemical Physics : PCCP·Mahboubeh Poor KalhorDanielle Ballivet-Tkatchenko
Sep 16, 2014·Angewandte Chemie·Ying Yang, Marek W Urban

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