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Author(s):   Pal, J.; Subramanian, R.
Title:   Theoretical studies of hydrogen abstraction from H2X and CH3XH ( X = O, S) by trichloromethyl radicals
Journal:   Phys. Chem. Chem. Phys.
Volume:   21
Page(s):   6525 - 6534
Year:   2019
Reference type:   Journal article
Squib:   2019PAL/SUB6525-6534

Reaction:   CH3SH + ·CCl3CHCl3 + ·CH2SH
Reaction order:   2
Temperature:   200 - 2000 K
Rate expression:   1.0x10-38 [cm3/molecule s] (T/298 K)3.50 e-74266 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory with tunneling correction. The Arrhenius parameters in Table 2 (quoted here) result in the values of rate constants that dramatically disagree with the k(T) dependences shown in figures and in Table 1.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 9.97E-59
300 1.20E-51
400 5.62E-48
500 1.07E-45
600 3.97E-44
700 5.71E-43
800 4.49E-42
900 2.35E-41
1000 9.15E-41
1100 2.88E-40
1200 7.68E-40
1300 1.80E-39
1400 3.81E-39
1500 7.43E-39
1600 1.35E-38
1700 2.32E-38
1800 3.79E-38
1900 5.95E-38
2000 9.01E-38