Skip to main content
. Author manuscript; available in PMC: 2014 Dec 22.
Published in final edited form as: Theochem. 2009 May 30;902(1-3):5–14. doi: 10.1016/j.theochem.2009.01.031

Table 8.

Predictions in kcal/mol for the relative energies of monochlorinated phenols and phenoxyl radicals. See text for definitions of EH, SO-Cl, RM, and RR.

Species Calculated Predicted E H S O-CI R M R R
o-Chlorophenol 0 0 −3.1 1.85 0.45 0
m-Chlorophenol 0.807 0.8 0 0 0 0
p-Chlorophenol 1.270 1.25 0 0 0.45 0
o-Chlorophenoxy 0 0 0 1.85 0 −1.35
m-Chlorophenoxy −0.519 −0.5 0 0 0 0
p-Chlorophenoxy −1.700 −1.85 0 0 0 −1.35