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.
Structural, thermodynamic, and magnetic properties of adducts between TEMPO radical and alcohols in solution: new insights from DFT and discrete-continuum solvent models / P., Cimino; Pavone, Michele; Barone, Vincenzo. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 419:(2006), pp. 106-110. [10.1016/j.cplett.2005.11.067]
Structural, thermodynamic, and magnetic properties of adducts between TEMPO radical and alcohols in solution: new insights from DFT and discrete-continuum solvent models
PAVONE, MICHELE;BARONE, VINCENZO
2006
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
