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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.

View full bibliographic record.

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