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

Table 2. Experimental BFs Determined for the O(3P) + C6H6 and O(1D) + C6H6 Reactions at Ec = 8.2 kcal/mol, as Obtained from Table 1 (See the Text), Compared to the BFs Predicted by RRKM/ME Calculations on the Coupled Triplet/Singlet PESs at Ec = 8.2 kcal/mola.

      BFs
reactants primary products PES involved CMB exptb RRKM/MEb lit. exptc,d RRKM/MEe
O(3P) + C6H6 C6H5O + H triplet 0.48 ± 0.15 0.26 0.33 ± 0.13c 0.46
C6H5O + H singlet via ISC 0.18 ± 0.09 0.15 0.13
C5H6 + CO singlet via ISC 0.32 ± 0.14 0.59 0.33 ± 0.08c 0.14
phenol singlet via ISC 0.02 ± 0.01 0 0.33 ± 0.08c 0.27
O(1D) + C6H6 C6H5O + H singlet 0.04 ± 0.02   minord  
C5H6 + CO singlet 0.34 ± 0.10   minord  
C5H5 + CO + H singlet 0.62 ± 0.15   dominantd  
a

The experimental uncertainties vary between 25% and 50% depending on the reactive channel.

b

This work, Ec = 8.2 kcal/mol.

c

For the O(3P) reaction, the BFs estimated in experimental kinetic work at 900 K and 4 Torr24 are reported and compared with our RRKM/ME predictions.

d

For the O(1D) reaction, the experimental BFs are compared with those estimated from previous experimental pulsed CMB work at Ec = 10 kcal/mol.51

e

This work, 900 K and 4 Torr.