An integrated experimental and theoretical investigation on Cu(hfa)2·TMEDA: structure, bonding and reactivity†
Abstract
The physico-chemical properties of the β-diketonate diamine Cu(II) compound with hfa (1,1,1,5,5,5-hexafluoro-2-4-pentanedionate) and TMEDA (N,N,N′,N′ tetramethylethylenediamine), Cu(hfa)2·TMEDA, have been thoroughly investigated via an integrated multi-technique experimental–computational approach. In the newly found orthorhombic polymorph, as revealed by low temperature single-crystal X-ray studies, the complex is present as a monomer with a distorted octahedral geometry at the Cu(II) centre. The compound sublimates, without premature side decompositions, at 343 K and 10−3 Torr. The structural, vibrational, electronic and thermal behavior of the neutral Cu(hfa)2·TMEDA complex has been investigated along with its fragmentation pathways, initiated by the release of an anionic hfa