ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Effect of internal rotation on surface and volume of molecules with 1,3-dioxa moiety

T. Bleha

Polymer Institute, Centre for Chemical Research, Slovak Academy of Sciences, CS-842 36 Bratislava

Abstract:  The van der Waals surface envelope was calculated for molecules with О—X—О segment (where X is a tetrahedral centre) as a function of the torsional angles of X—О bonds. Merely small differences were found between the surface and the volume of energetically stable conformers. The conforma­tional variation of the surface was not substantially affected by an inclusion of lone electron pairs in the calculation. The implications of torsional variation of molecular surface on the microthermodynamical surface and on the Gibbs energy of solvation in Sinanoglu's solvophobic theory have been discussed. The limitations have been pointed out for the use of molecular surface as the sole criterion of the extent of solute solvation.

Full paper in Portable Document Format: 382a181.pdf

Chemical Papers 38 (2) 181–188 (1984)