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. 2021 Sep 17;125(38):8434–8453. doi: 10.1021/acs.jpca.1c06913

Table 4. Arrhenius Fits in the Form ATα exp(−EA/RT)a.

P (atm) A (cm3 mol–1 s–1) α EA (cal/mol) R2 T range (K)
C6H6 + O → C6H5O + H
0.1 1.34 × 108 1.76 5620 1.00 300–2200
1 1.04 × 108 1.79 5600 1.00 300–2200
10 2.91 × 108 1.66 5880 1.00 300–2200
100 6.67 × 109 1.28 6930 1.00 300–2200
C6H6 + O → CO + C5H6
0.1 6.09 × 1015 –0.91 9840 0.99 300–2200
1 2.22 × 1018 –1.58 14800 1.00 300–2200
10 3.01 × 1019 –1.83 20300 1.00 800–2200
100 5.63 × 1002 2.87 12900 0.99 1000–2200
C6H6 + O → C6H5OH (Original)
0.1 1.80 × 1016 –6.73 –14031 0.98 300–1500
1 3.49 × 1012 –0.78 1200 0.99 300–1500
10 1.97 × 1023 –3.11 8560 1.00 500–1750
100 5.61 × 1021 –2.63 7900 1.00 300–2000
C6H6 + O → C6H5OH (Duplicate)
0.1 1.40 × 1038 –7.68 14400    
1 1.05 × 1028 –4.55 10500    
10 1.46 × 1032 –6.88 7500    
100 7.90 × 1033 –7.60 7500    
a

Units: cal, mol, s, cm3. In the fitting, the rate constants for all of the collisionally-stabilized wells (mainly 1W1, 1W2, and 1W7) were merged into that of phenol (1W1).