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Thermodynamic Functions of Conformational Changes. 2. Conformational Entropy as a Measure of Information Accumulation

Bela Viskolcz,*^† Szilard N. Fejer,^†^‡ and Imre G. Csizmadia^†^§

Department of Chemistry and Chemical Informatics, Faculty of Education, University of Szeged H-6701 Szeged, P.O. Box 396, Hungary, University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, U.K., and Department of Chemistry, University of Toronto, 80 St. George Street, Toronto, ON Canada, M5S 3H6

J. Phys. Chem. A, 2006, 110 (10), pp 3808–3813

DOI: 10.1021/jp058219t

Publication Date (Web): February 10, 2006

Corresponding author. E-mail: viskolcz@jgytf.u-szeged.hu.

†

University of Szeged.

‡

University Chemical Laboratories.

University of Toronto.

Abstract

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.

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