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Title: Quantum chemistry investigation of key reactions involved in the formation of naphthalene and indene
Journal: J. Phys. Chem. A
Volume: 108
Page(s): 3829 - 3843
Year: 2004
Comments: Rate expressions based on ab inito transition states using G2MP2//B3LYP/6-31G(d,p) method. Also computed B3LYP/6-31G(d,p) energies (not as good). Rate expressions computed using conventional transition state theory or QRRK methods. Treated hindered rotors. All rate expressions abstracted from paper, including those using different assumptions for stabilization of C10H11 intermediates. See paper for more discussion.
Reference type: Journal article
Squib: 2004FAS/CAV3829-3843
Reaction:
1,3-Butadiene + Phenyl → 1-Phenylbut-3-en-2-yl
Reaction order:
2
Temperature:
500 - 2500
K
Pressure: 1.01E-2 bar
Rate expression:
2.54x10-10 [cm3/molecule s] (T/298 K)-10.07 e-47606 [J/mole]/RT
Category: Theory
Data type:
Ab initio
Comments:
assuming c10h11-c5, c10h11-c6 are STABILIZED products, and c10h11-1 is NOT
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 500 | 1.47E-17 |
| 600 | 1.59E-17 |
| 700 | 1.31E-17 |
| 800 | 9.51E-18 |
| 900 | 6.43E-18 |
| 1000 | 4.21E-18 |
| 1100 | 2.71E-18 |
| 1200 | 1.74E-18 |
| 1300 | 1.12E-18 |
| 1400 | 7.29E-19 |
| 1500 | 4.78E-19 |
| 1600 | 3.17E-19 |
| 1700 | 2.12E-19 |
| 1800 | 1.44E-19 |
| 1900 | 9.88E-20 |
| 2000 | 6.85E-20 |
| 2100 | 4.81E-20 |
| 2200 | 3.41E-20 |
| 2300 | 2.44E-20 |
| 2400 | 1.76E-20 |
| 2500 | 1.28E-20 |