Theoretical study of the thermochemistry and the kinetics of the SFxCl (x = 0–5) series

CRISTIAN BUENDIA-ATENCIO; CARLOS J. COBOS

JOURNAL OF FLUORINE CHEMISTRY

ELSEVIER SCIENCE SA

Lugar: Amsterdam; Año: 2011 vol. 132 p. 474 - 481

0022-1139

High-level quantum chemical composite methods have been employed to derive enthalpy of formation values from calculated atomization and isodesmic energies. The resulting values for the SCl, SFCl, SF2Cl(C1), SF3Cl(Cs), SF4Cl(Cs) and SF5Cl molecules are 28.0, -36.0, -64.2, -134.3, -158.2 and -237.1 kcal mol-1. A comparison with previous experimental and theoretical values is presented. Statistical adiabatic channel model/classical trajectory, SACM/CT, calculations of selected complexforming and recombination reactions of F and Cl atoms with radicals of the series have been performed between 200 and 500 K. The reported rate coefficients span over the normal range of about 6x10-12 and 5x10-11 cm3 molecule-1 s-1 expected for this type of barrierless reactions.