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Cndo Calculations On The Structure Of A Liquid Sodium Carboxylate-Carboxylic Acid Compound, Beverly Bendiksen, Stig Friberg, Patricia L.M. Plummer
Cndo Calculations On The Structure Of A Liquid Sodium Carboxylate-Carboxylic Acid Compound, Beverly Bendiksen, Stig Friberg, Patricia L.M. Plummer
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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.