Research Article
Conformational Analysis in 18-Membered Macrolactones Based on Molecular Modeling
Table 1
Energetic difference and Boltzmann population for different conformationels types.
| Macrolactone | 18 symmetric () | 18 dissymmetric (, ) | Type | | % | Type | | % |
| | 5 | 0.00 | 17.2 | 6 | 0.00 | 20.1 | To 1โkcal/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 2โkcal/mol | 1 | 1.89 | 10.9 | | | | | 8 | 1.90 | 10.9 | | | | | 7 | 2.06 | 10.5 | 5 | 3.03 | 9.6 | Sup to 2โkcal/mol | 2 | 3.05 | 08.2 | 1 | 3.61 | 8.3 | | | | 7 | 3.66 | 8.2 | | | | | 2 | 4.54 | 6.7 |
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: Energetic difference to the absolute minimum, %: Boltzmann population.
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