Table 3.

Selected torsion angles (°) of local minima for Ac–(Z)–ΔAbu–Tzl(4–Me) (3), their relative energies (ΔE) in kcal/mol and population (p), optimised by M06-2X/6–311++G(d,p) method

Ac–(Z)–ΔAbu–Tzl(4–Me) (3)
Conformer	φ	ψ		ΔE	p [%]
Gas Phase
β2	− 125.8	− 3.5		0.00	90.3
C5	− 122.8	− 164.1		1.37	9.0
β	− 69.2	169.4		3.12	0.5
α	56.3	22.2		3.56	0.2
Chloroform
β2	− 124.5	2.8		0.00	55.4
C5	122.3	161.3		0.34	31.2
β	− 66.4	163.5		1.07	9.3
α	52.3	29.4		1.54	4.2
Water
C5	118.9	160.2		0.00	35.2
β	− 62.5	156.6		0.10	29.7
β2	− 122.3	16.4		0.27	22.5
α	54.7	32.5		0.61	12.6