Table 5.

Relative free energy in the gas-phase (ΔG^gp; in kcal/mol) and in carbon tetrachloride, chloroform. methanol and aqueous solutions (ΔG^CCl4, ΔG^CHCl3, ΔG^CH3OH and ΔG^H2O, respectively; in kcal/mol) for the minimum energy conformations of Ac-βtDmp-NHMe, Ac-βcDmp-NHMe, Ac-γtDmp-NHMe and Ac-γcDmp-NHMe at the B3LYP/6-31+G(d,p) level.

# Conf.	ΔGgp	ΔGCCl4	ΔGCHCl3	ΔGCH3OH	ΔGH2O
Ac-βtDmp-NHMe
t-γL[d]	0.0a	0.0	0.4	3.0	4.0
t-γL[u]	0.4	0.6	0.8	3.0	4.0
c-εL[u]	2.6	1.0	0.0	0.7	1.4
c-αL[d]	2.6	1.8	1.4	0.7	3.0
c-αL[u]	2.7	1.7	1.6	3.1	3.5
c-εL[d]	5.3	3.4	4.3	0.5	0.6
c-εL[u]	5.4	3.6	1.0	0.0	0.0
Ac-βcDmp-NHMe
t-γL[d]	0.0b	0.0	0.0	0.4	1.6
c-εL[d]	0.8	0.2	0.2	0.7	1.9
t-αL[d]	2.6	2.4	2.0	1.5	2.2
t-εL[d]	2.4	1.7	1.2	0.8	2.4
c-αL[d]	0.9	1.1	1.5	2.1	2.9
t-εL[u]	4.8	4.0	3.4	2.7	3.8
c-εL[d]	2.9	2.0	1. 2	0.0	0.4
t-αL[u]	5.9	5.0	4.6	4.2	0.0
c-αL[u]	5.1	4.0	4.3	5.0	5.9
c-εL[u]	5.5	4.0	2.8	1.4	2.1
Ac-γtDmp-NHMe
t-γL[d]	0.0c	0.0	0.6	4.8	5.5
t-γL[u]	2.9	3.1	3.8	8.2	8.9
c-αL[u]	2.3	1.7	1.4	4.1	3.9
c-εL[d]	4.5	2.1	0.0	0.0	0.0
t-αL[u]	5.6	5.2	4.5	6.9	6.7
c-εL[u]	6.7	4.6	2.8	3.1	3.1
Ac-γcDmp-NHMe
t-γL[u]	0.0d	0.0	1.3	5.6	6.3
t-γL[d]	2. 6	2.8	4.5	8.9	3.7
c-αL[u]	1.8	0.9	1.3	4.6	4.8
c-αL[d]	2.5	0.8	1.2	5.1	5.5
t-αL[u]	2.4	1.5	1.6	4.2	4.6
c-αL[d]	3.5	2.7	3.5	7.1	7.4
c-εL[u]	4.1	1.5	0.0	0.0	0.0
c-εL[d]	7.7	6.8	9.1	7.6	0.5

^aG= -707.030159 a.u.

^bG= -707.026345 a.u.

^cG= -707.033869 a.u.

^dG= -707.031747 a.u.