Abstract
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.
Recommended Citation
B. Bendiksen et al., "CNDO Calculations On The Structure Of A Liquid Sodium Carboxylate-carboxylic Acid Compound," Journal of Colloid And Interface Science, vol. 72, no. 3, pp. 495 - 504, Elsevier, Jan 1979.
The definitive version is available at https://doi.org/10.1016/0021-9797(79)90351-5
Department(s)
Chemistry
Second Department
Physics
International Standard Serial Number (ISSN)
0021-9797
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2023 Elsevier, All rights reserved.
Publication Date
01 Jan 1979
Comments
National Science Foundation, Grant DMR76-23569