 |
Home ©NIST, 2023 Accessibility information |
Contact Us to Submit an Article
Other Databases
NIST Standard Reference Data Program
NDRL-NIST Solution Kinetics Database
NIST Computational Chemistry Comparison and Benchmark Database
The NIST Reference on Constants, Units, and Uncertainty
Administrative Links
Title: Combined quantum chemical/RRKM-ME computational study of the phenyl plus ethylene, vinyl plus benzene, and H plus styrene reactions
Journal: J. Phys. Chem. A
Volume: 108
Page(s): 9697 - 9714
Year: 2004
Reference type: Journal article
Squib: 2004TOK/LIN9697-9714
Reaction:
Benzene + C2H3 → C2H4 + Phenyl
Reaction order:
2
Temperature:
250 - 2500
K
Pressure: 1.01 bar
Rate expression:
6.77x10-25 [cm3/molecule s] (T/298 K)4.02 e-36833 [±8314 J/mole]/RT
Category: Theory
Data type:
Ab initio
Pressure dependence:
Rate constant is pressure independent
Comments:
G2M(RCC5) (variant), weak collision master equation/RRKM analysis (addition channels) and transition state theory with Eckart tunneling corrections (abstraction channels), many detailed microscopic rate coefficients for individual processes, high level thermochem.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 250 | 6.74E-33 |
| 300 | 2.69E-31 |
| 400 | 3.43E-29 |
| 500 | 7.70E-28 |
| 600 | 7.02E-27 |
| 700 | 3.74E-26 |
| 800 | 1.41E-25 |
| 900 | 4.20E-25 |
| 1000 | 1.05E-24 |
| 1100 | 2.30E-24 |
| 1200 | 4.57E-24 |
| 1300 | 8.37E-24 |
| 1400 | 1.44E-23 |
| 1500 | 2.34E-23 |
| 1600 | 3.65E-23 |
| 1700 | 5.49E-23 |
| 1800 | 7.98E-23 |
| 1900 | 1.13E-22 |
| 2000 | 1.56E-22 |
| 2100 | 2.11E-22 |
| 2200 | 2.80E-22 |
| 2300 | 3.65E-22 |
| 2400 | 4.69E-22 |
| 2500 | 5.95E-22 |