| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5391048 | Chemical Physics Letters | 2006 | 5 Pages |
Abstract
Structural, thermodynamic, and magnetic properties of adducts between the TEMPO radical and representative hydrogen bond donors in solution have been investigated by an integrated computational tool including hybrid density functionals and discrete-continuum solvent models. The results allow an unbiased judgement of the role of different effects in determining the observed thermodynamic and spectroscopic parameters.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Paola Cimino, Michele Pavone, Vincenzo Barone,