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. Author manuscript; available in PMC: 2014 Apr 4.
Published in final edited form as: J Phys Chem B. 2011 Dec 23;116(1):571–584. doi: 10.1021/jp2091736

Table 3.

Parameters relevant to CPET reactivity for phenol-bases 1–3 with varied R. a

System R at TS0 R b E* c ζ0 ζtot ζtot,Htot,D
1 2.55 2.46 1.6 0.0019 0.0076 2.8
2 2.68 2.52 2.1 0.00020 0.0015 3.2
3 2.59 2.51 1.7 0.0045 0.0089 2.0
a

Distances are in Å, energies are in kcal mol−1.

b

R indicates the optimal configuration for CPET, see text and Figure 6.

c

E* is the energy required to reach TS0 from optimized geometry of the neutral corrected for changes in ZPE.