Table 2 The relative energies in kJ/mol and torsion angles in degrees

Table 2 The relative energies in kJ/mol and torsion angles in degrees

	gas				CHCl₃
conformers	ΔE	α^a	β^a	γ^a	ΔE	α^a	β^a	γ^a
2-CF3_cis_anti_anti	18,82	85,1	7,0	-79,3		85,1	7,8	-78,9
2-CF3_cis_anti_syn	0,00	85,1	-0,4	88,8		85,2	-1,2	88,2
2-CF3_cis_syn_anti	23,96	-86,9	15,0	-54,4		-87,2	16,1	-54,0
2-CF3_cis_syn_syn	0,00	-85,1	0,5	88,8
2-CF3_trans_anti_anti	25,86	-85,0	-159,2	-50,7
2-CF3_trans_anti_syn	7,47	-84,1	179,9	86.5
2-CF3_trans_syn_anti	26,29	83,7	-161,5	-50,9
2-CF3_trans_syn_syn	7,47	84,1	178,8	86,8

3-CF3_cis_anti_anti	3,33	84,9	2,2	-65,1
3-CF3_cis_anti_syn	0,00	87,4	4,5	127,6
3-CF3_cis_syn_anti	3,52	-85,8	2,7	-66,7
3-CF3_cis_syn_syn	2,42	-81,6	3,7	127,6
3-CF3_trans_anti_anti	6,75	-83,9	-175,6	-41,0
3-CF3_trans_anti_syn	6,92	-83,6	-176,0	160,3
3-CF3_trans_syn_anti	6,82	84,3	-177,1	-29,2
3-CF3_trans_syn_syn	7,39	84,6	-177,6	160,4
associate^b		86,3	7,3

cis or trans refers to the s-cis or s-trans orientation of C=O with respect to C5=C6, syn_anti refers to the syn orientation of CH₃ group and anti orientation of CF₃ group relative to the C4-H4 bond, respectively

^aα=(CH3-CH2-O-C_ester), β=( O=C_ester-C5=C6), γ=(C2’-C1’-C4-N3)

^bcalculation with B3LYP/3-21G