Solvent effect on (2,2,6,6-Tetramethylpiperidine-1-yl)oxyl (TEMPO): a RISM-SCF-SEDD study

The solvent dependence of several properties of (2,2,6,6-Tetramethylpiperidine-1-yl)oxyl (TEMPO) is investigated by the reference interaction site model self-consistent field (RISM-SCF) theory. Time-dependent density functional theory (TDDFT) coupled with RISM-SCF-SEDD (spatial electron density distribution) is used to evaluate the n -> pi* transition energies and the results are compared to the reported experimental values.