Analysis and Interpretation of Metal-Radical Coupling in a Series of Square Planar Nickel Complexes: Correlated Ab Initio and Density Functional Investigation of [Ni(LISQ)2] (LISQ=3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1-))

Time-dependent density functional calcul

Time-dependent density functional calculations on the electronic spectra of the neutral nickel complex [Ni(LISQ)2] (LISQ = 3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1−)) and its monoanion and dication

✍ Vinzenz Bachler 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 625 KB

## Abstract The electronic spectrum of the neutral nickel complex [Ni(L^ISQ^)~2~] (L^ISQ^ = 3,5‐di‐__tert__‐butyl‐__o__‐diiminobenzosemiquinonate(1^−^)) and the spectra of its anion and dication have been calculated by means of time‐dependent density functional theory. The electronic ground state o