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Demeter Tzeli, Ioannis D. Petsalakis, Giannoula Theodorakopoulos, Dariush Ajami and Julius Rebek Jr Theoretical study of free and encapsulated carboxylic acid and amide dimers International Journal of Quantum Chemistry 113

Version of Record online: 29 MAR 2012 | DOI: 10.1002/qua.24062

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The homodimers and heterodimers of four carboxylic acids and four amides have been modeled to find out how the substituent R influences their dimerization energy and their hydrogen bond length. The effect of coencapsulation of the dimers on the structural properties of these systems was also studied in this work.

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