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(α-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 π radical monoanions.