Structural, thermodynamic, and magnetic properties of adducts between TEMPO radical and alcohols in solution: New insights from DFT and discrete-continuum solvent models

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.