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Thermodynamic functions of conformational changes. 2. Conformational entropy as a measure of information accumulation.

Viskolcz B, Fejer SN, Csizmadia IG

Department of Chemistry and Chemical Informatics, Faculty of Education, University of Szeged H-6701 Szeged, P.O. Box 396, Hungary. viskolcz@jgytf.u-szeged.hu

Various folded molecular structures contain different amount of information. The relative amount of information may be related to relative entropy or entropy change. The conformational entropy change for n-butane has been computed as the function of rotation around the central C-C bond. It appears that the g+ or g- conformers contain about 16% more information than the anti-structure. Furthermore, the syn conformation with the two groups eclipsed contained about 42% more information than the fully staggered anti orientation. The conformational entropy function calculated from 3N - 7 internal degrees of freedom was found to be a continuous function.

Published 10 March 2006 in J Phys Chem A Mol Spectrosc Kinet Environ Gen Theory, 110(10): 3808-13.
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