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Ashour A. Ahmed, Oliver Kühn, Rifaat H. Hilal and Mohamed F. Shibl Structure and cooperativity of the hydrogen bonds in sodium dihydrogen triacetate International Journal of Quantum Chemistry 113

Version of Record online: 25 SEP 2012 | DOI: 10.1002/qua.24328

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Carboxylic acids are often used as models for aspartic and glutamic acid side chains, as they can mimic the complex hydrogen-bond networks of their larger biological counterparts. Two of such hydrogen bonded complexes, sodium dihydrogen triacetate and its anion, are studied here using density functional theory and, for both systems, two conformers of comparable energy are found. The proton transfer process and hydrogen-bond cooperativity in these system is evaluated by means of Born–Oppenheimer molecular dynamics.

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