Molecular mechanics and dipole moments as a useful combination in conformational analysis of open-chain compounds. Application to α-adamantyl-β-diketones

Abstract

Molecular mechanics calculations predict the preferred conformations for 3-(1-adamantyl)pentane-2,4-dione (1a) and for 4-(1-adamantyl)-2,2,6,6-tetramethylheptane-3,5-dione (1b) and also give dipole moment values for both compounds which are in good agreement with the measured values.