title: Thermodynamic functions of conformational changes. 2. Conformational entropy as a measure of information accumulation.
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.
authors.affiliation: 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
authors.forename: Bela
authors.initials: B
authors.lastname: Viskolcz
authors.forename: Szilard N
authors.initials: SN
authors.lastname: Fejer
authors.forename: Imre G
authors.initials: IG
authors.lastname: Csizmadia