A structural, spectroscopic and computational study of the molecular and electronic structure of a [bis(α-diiminato)manganese(ii)] π radical complex

Abstract

The synthesis, molecular and electronic structure of the first bis(alpha-diiminato)manganese(II) complex are reported, [Mn(II)(L )(2)] (S(t) = (3)/(2)) where (L )(1-) represents the one-electron reduced form of N,N'-bis(2,6-isopropylphenyl)-1,4-diaza-1,3-diene; density functional theoretical calculations using the B3LYP functional and the broken symmetry approach BS(5,2) corroborate the presence of a high-spin Mn(II) ion and two ligand pi radical monoanions.