Intracomplex π-stacking interactions between three adjacent molecules of phosphoryl-containing 1,8-naphthyridine (L) in lanthanide(III) complexes [LnL_3]~(3+): Crystal structures, DFT calculations, and solution study by electrospray ionization mass spectrometry (ESI-MS)

摘要

The crystal structure of novel complex [LuL_3] ~(3+)0.5{[Lu[(NO_3)_5(H_2O)]~2 ·2[Lu(NO_3)_3(H_2O)_3] ·4(NO_3)}~6 ·2(CH_3NO _2)·0.75(H_2O) (1) (where L is napy-CMe _2-P(O)Ph_2, and napy is 1,8-naphthyridin-2-yl) was determined by single-crystal X-ray diffraction and discussed with respect to structures of other previously studied crystal Ln complexes of this ligand (2-4). Complex cation [LnL_3]~(3+) (Ln= Nd, Eu, Lu) is the main structural component of compounds 1-4. Intramolecular interligand re-stacking interaction is observed in all [LnL_3]~(3+) cations between three adjacent molecules of ONN coordinated ligands. π-Stacking interaction energy was estimated from Bader's AIM theory calculations performed on DFT level. The data of ESI-MS agree well with assumption on re-stacking interaction. The lanthanide complexes [LnL _3]~(3+) (Ln = Nd, Eu, Lu) are the first example of mononuclear complexes with triple intramolecular π-stacking in ligand system of complex.