Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5383600 | Chemical Physics Letters | 2012 | 6 Pages |
Abstract
⺠DFT-D is used to investigate the properties of molecular tweezers. ⺠Basis set effects are very large. ⺠The complexation energies are in reasonable agreement with experiment. ⺠Spectroscopic properties are computed and compared to measurements.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Jérôme Graton, Jean-Yves Le Questel, Béatrice Legouin, Philippe Uriac, Pierre van de Weghe, Denis Jacquemin,