CNDO CALCULATIONS ON THE STRUCTURE OF A LIQUID-SODIUM CARBOXYLATE-CARBOXYLIC ACID COMPOUND

The molecular interactions in a carboxylic acid/sodium carboxylate compound which is a liquid at room temperature were calculated using a CNDO/2 approach. The calculations gave results distinguishing the energy for different conformations in the molecular compound. The maximum binding energy was found for a structure in which the four acids were bridging with a hydrogen bond from the acid OH group to the carboxylate group and the acid carbonyl groups forming a ligand bond to the carboxylate sodium ion. © 1979 Academic Press, Inc.