Table 5.

Selected torsion angles (°) of local minima for Ac-ΔAla-[psi](Imz)⁺-4-Me (8), optimized at M06-2X/6–311++G(d,p) method, their relative energies (ΔE) and the relative energy difference between tautomers (ΔEτ/π) in kcal/mol, and population (p)

Ac-ΔAla-[psi](Imz)+-4-Me (7)
Conformer	φ	ψ	E [a.u.]	ΔE	p [%]
Gas Phase
C7	− 55.2	45.3	− 551.2702	0.00	50.67
αD	− 54.4	− 138.5	− 551.2701	0.05	46.98
α	− 48.0	− 42.1	− 551.2668	2.22	1.22
β	− 49.1	138.6	− 551.2667	2.26	1.13
C5	− 141.6	− 155.0	− 551.2579	7.95	0.00
β2	− 142.2	27.1	− 551.2578	8.05	0.00
Chloroform
C7	− 53.4	41.2	− 551.3481	0.00	45.29
αD	− 56.6	− 140.5	− 551.3480	0.29	27.75
β	− 51.3	149.4	− 551.3477	0.66	14.86
α	− 51.1	− 31.3	− 551.3476	0.85	10.95
C5	− 144.8	− 155.6	− 551.3443	2.58	0.60
β2	− 142.3	25.8	− 551.3442	2.62	0.56
Water
β	− 54.1	153.4	− 551.3603	0.00	43.01
α	− 53.2	− 29.6	− 551.3602	0.15	33.46
C5	− 139.4	− 156.0	− 551.3585	0.99	8.20
β2	− 136.8	22.2	− 551.3585	1.00	8.06
αD	− 61.5	− 141.7	− 551.3579	1.39	4.19
C7	− 61.2	37.6	− 551.3578	1.57	3.08