SYNTHESIS AND COMPUTATIONAL STUDY OF
PHOSPHORUS IONIC LIQUIDS

Phosphorus, Sulfur, and Silicon, 185:2464–2471, 2010

Hossein Tavakol,1 Gita Gaimech,2 Shahryar Ghammamy,3
and Gholamreza Rezaei Bebahani3

Abstract
The synthesis of six tetraalkylammonium bromopentachlorophosphoride ionic liquids (ILs) is reported here. Their structures were determined by IR, 1H NMR, and 13C NMR spectroscopy. Moreover, thermogravimetric (TG) and differential thermal analysis (DTA) were used to investigate the thermal behavior of these compounds. The results show that these ILs have excellent thermal stability below 145◦C, and by decreasing the size of the alkyl groups, the thermal stabilities will increase. Along with the experimental study, these compounds have been studied computationally at the B3LYP/LANL2DZ level of theory using the PC GAMESS/Firefly program package. From these calculations, optimized geometries, molecular parameters, and vibrational spectra of ILs have been calculated. In addition, calculated frequencies are compared with the experimental frequencies after correction by the appropriate scaling factor. This comparison shows that our theoretical data are in good agreement with the experimental results.