Conformational Analysis in 18-Membered Macrolactones Based on Molecular Modeling

Table 1

Energetic difference and Boltzmann population for different conformationels types.

Macrolactone	18 symmetric (𝑛1=𝑛2=5)			18 dissymmetric (𝑛1=4, 𝑛2=6)
	Type	Δ𝐸	%	Type	Δ𝐸	%
	5	0.00	17.2	6	0.00	20.1
To 1 kcal/mol	3	0.58	15.0	4	0.37	18.3
	4	0.84	14.1	3	0.90	16.1
	6	1.07	13.3	8	1.90	12.6
To 2 kcal/mol	1	1.89	10.9
	8	1.90	10.9
	7	2.06	10.5	5	3.03	9.6
Sup to 2 kcal/mol	2	3.05	08.2	1	3.61	8.3
				7	3.66	8.2
				2	4.54	6.7

Δ𝐸: Energetic difference to the absolute minimum, %: Boltzmann population.