Tables of results

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Table 2.6: Distances (in Å) between the atoms that participate in the reactive proton-transfer processes and potential energy (in kcal/mol) at the different stationary points found along mechanism III for the different substrates. The labels used for atoms are explained in the caption of figure 2.5

mecIII	S2	TS1	I	TS2	R
propargyl glycolate
C1-H	1.16	1.76			2.71
N8-H	1.81	1.07			1.01
C7-H	2.95	2.06			1.17
N2-H	1.00	1.02			1.76
V	0.16	22.05			3.34
vinyl glycolate
C1-H	1.16	2.02	2.62	2.62	2.75
N8-H	1.81	1.03	1.01	1.01	1.01
C7-H	2.94	1.76	1.55	1.55	1.17
N2-H	0.99	1.07	1.16	1.17	1.77
V	-0.48	20.28	15.03	15.04	2.61
mandelate
C1-H	1.16	2.10	2.69	2.74	2.81
N8-H	1.82	1.03	1.01	1.01	1.01
C7-H	2.93	1.79	1.59	1.50	1.17
N2-H	1.00	1.06	1.13	1.22	1.78
V	0.89	20.19	16.68	16.78	4.63