Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1410237 | Journal of Molecular Structure | 2009 | 14 Pages |
Abstract
In addition, the geometries and relative energies of the possible isomers and conformers of DMHAP were also evaluated on the same levels and compared with the X-ray data. The influence of environment polarity on this conformational equilibrium is discussed with respect to the SCRF solvent effect calculations using IEFPCM model.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
M. Gróf, A. Gatial, V. Milata, N. Prónayová, J. KožÃÅ¡ek, M. Breza, P. MatÄjka,