Thermodynamic functions of conformational changes. 2. Conformational entropy as a measure of information accumulation.
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.
Viskolcz
Bela
B
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
Fejer
Szilard N
SN
Csizmadia
Imre G
IG