Theoretical kinetics study of the reactions CHClBr + HBr = CH 2 ClBr + Br, CCl 2 Br + HBr = CHCl 2 Br + Br and CClBr 2 + HBr = CHClBr 2 + Br

BRACCO, LARISA L.B.; COBOS, CARLOS J.; TUCCERI, MARÍA E.

CHEMICAL PHYSICS LETTERS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2018 vol. 696 p. 79 - 85

0009-2614

The kinetics of CHClBr + HBr =CH2ClBr + Br (1,-1), CCl2Br + HBr = CHCl2Br + Br (2,-2) and CClBr2 + HBr = CHClBr2 + Br (3,-3) reactions at 293-787 K has been studied by using the canonical transition state theory with molecular information provided by different quantum chemical methods. The obtained rate constants (in cm3 molecule-1 s-1) are k1=5.24 x 10-13 exp[-1.47 kcal mol-1/RT], k-1=2.70 x 10-11 exp[-10.21 kcal mol-1/RT], k2=4.18 x 10-13 exp[-2.49 kcal mol-1/RT], k-2=6.96x10-12exp[-7.36 kcal mol-1/RT], k3=3.29 x 110-13 exp[-2.20 kcal mol-1/RT], and k-3=8.45x10-13 exp[-7.10 kcal mol-1/RT]. Rate constants for (2,-2) and (3,-3) are here reported for the first time.