| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5379560 | Chemical Physics Letters | 2015 | 7 Pages |
Abstract
- The solvent effect on the computation of UV-vis transitions is efficiently reproduced by a hybrid solvation model.
- A justification of this model is given by an AIM analysis of the complex.
- The AlO bonds in caffeic acid-Al(III) complexes are shown to be strongly ionic.
- The replacement of methanol explicit molecules by water molecules is then possible to model these complexes.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Sonia Boumendil, Jean-Paul Cornard, Majda Sekkal-Rahal, Aurélien Moncomble,