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

Bela Viskolcz, Szilard N. Fejer, Imre G. Csizmadia

Research output: Contribution to journalArticle

13 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)3808-3813
Number of pages6
JournalJournal of Physical Chemistry A
Volume110
Issue number10
DOIs
Publication statusPublished - Mar 16 2006

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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