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

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.
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11588/100578
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 16
  • ???jsp.display-item.citation.isi??? 18
social impact