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. Author manuscript; available in PMC: 2011 Jan 19.
Published in final edited form as: Acc Chem Res. 2010 Jan 19;43(1):142–151. doi: 10.1021/ar900171c

Table 1.

ΔG‡ (kcal/mol) for the SNAr reaction of azide ion and 4-fluoronitrobenzene.

PDDG/PM3a B3LYP/PCMb exptl.c
Water 35.3 27.6 28.1
MeOH 27.5 27.9 27.5
CH3CN 21.1 27.1 21.8
DMSO 19.9 27.9 21.8
a

QM/MM.

b

6–311+G(2d,p) basis set and PCM.

c

Ref 36.