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Home ©NIST, 2013 Accessibility information |
Title: Theoretical study on the Br + CH3SCH3 reaction
Journal: J. Comput. Chem.
Volume: 28
Page(s): 1153 - 1159
Year: 2007
Reference type: Journal article
Squib: 2007ZHA/ZHA1153-1159
Reaction:
(CH3)2S + Br· → CH3Br + ·CH2SH
Reaction order:
2
Temperature:
200 - 3000
K
Rate expression:
7.4x10-11 [cm3/molecule s] e-155374 [J/mole]/RT
Category: Theory
Data type:
Ab initio
Pressure dependence:
None reported
Comments:
Ab initio study, using canonical variational transition state theory with small-curvature tunneling (CVT/SCT)
G3(MP2)//MP2/6-31+G(d,p) energies
DrH = 0.1kcal/mol
Ea = 38.6kcal/mol
no uncertainties reported.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 200 | 1.95E-51 |
| 300 | 6.56E-38 |
| 400 | 3.80E-31 |
| 500 | 4.34E-27 |
| 600 | 2.20E-24 |
| 700 | 1.89E-22 |
| 800 | 5.30E-21 |
| 900 | 7.11E-20 |
| 1000 | 5.67E-19 |
| 1100 | 3.10E-18 |
| 1200 | 1.28E-17 |
| 1300 | 4.23E-17 |
| 1400 | 1.18E-16 |
| 1500 | 2.88E-16 |
| 1600 | 6.26E-16 |
| 1700 | 1.25E-15 |
| 1800 | 2.29E-15 |
| 1900 | 3.96E-15 |
| 2000 | 6.48E-15 |
| 2100 | 1.01E-14 |
| 2200 | 1.51E-14 |
| 2300 | 2.19E-14 |
| 2400 | 3.07E-14 |
| 2500 | 4.20E-14 |
| 2600 | 5.60E-14 |
| 2700 | 7.30E-14 |
| 2800 | 9.35E-14 |
| 2900 | 1.18E-13 |
| 3000 | 1.46E-13 |