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Title: An ab Initio Study of the Kinetics of the Reactions of Halomethanes with the Hydroxyl Radical. 2. A Comparison between Theoretical and Experimental Values of the Kinetic Parameters for 12 Partially Halogenated Methanes
Journal: J. Phys. Chem. A
Volume: 104
Page(s): 8773 - 8778
Year: 2000
Reference type: Journal article
Squib: 2000LOU/GON8773-8778
Reaction:
CH2Cl2 + ·OH → CHCl2 + H2O
Reaction order:
2
Temperature:
250 - 400
K
Rate expression:
2.4x10-12 [cm3/molecule s] e-7525 [J/mole]/RT
Category: Theory
Data type:
Ab initio
Comments:
Geometry optimization and frequency calculations carried out at the MP2/6-311G2d,2p) level of theory. Single-point energy calculations carried out at the PMP4(SDTQ level with the 6-311G(3df,2p) basis set. Canonical transition-state theory with Wigner tunneling correction used to calculate rate constants over the temperature range.
Single-point energy calculations with the 6-311++G(3df,3pd) basis set led to A = 2.4 x 10-12 cm3s-1 and E/R = 510 K.
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Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 250 | 6.43E-14 |
| 275 | 8.93E-14 |
| 300 | 1.18E-13 |
| 325 | 1.48E-13 |
| 350 | 1.81E-13 |
| 375 | 2.15E-13 |
| 400 | 2.50E-13 |