COMPUTER MODELING OF PACKING ARRANGEMENTS AND TRANSITIONS IN SATURATED-CIS-UNSATURATED MIXED TRIGLYCERIDES

Conformational analysis of modeled cis-unsaturated chains in triunsaturated and symmetrical monounsaturated triglycerides has identified pseudo-linear chain orientations that allow lower molecular mechanical energies than are possible with conventional cis-chains. Energy plots recorded during bond rotations near the double bond show that energy barriers between linear and normal cis-configurations are often less than 5 Kcal/mol. Pseudo-linear orientations, which allow compatible side-by-side packing of saturated and unsaturated chains in double-chainlength mixed triglycerides, also provide a route for efficient transformation between double-chainlength and triple-chainlength configurations in solid polymorphic triglycerides.