NIST Chemical Kinetics Database

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 + ·CCl₃ → CHCl₃ + ·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