Multiple anion . . . π interactions in tris(1,10-phenanthroline-κ.sup.2./sup.N,N’)-iron(II) bis[1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide] monohydrate

0421356 - FZÚ 2014 RIV DK eng J - Journal Article
Zouaoui, S. - Domasevitch, K.V. - Setifi, F. - Mach, P. - Ng, S. W. - Petříček, Václav - Dušek, Michal
Multiple anion . . . π interactions in tris(1,10-phenanthroline-κ²N,N’)-iron(II) bis[1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide] monohydrate.
Acta Crystallographica Section C-Crystal Structure Communications. Roč. 69, č. 11 (2013), s. 1351-1356. ISSN 0108-2701
Institutional support: RVO:68378271
Keywords : structure analysis, * anion-pi interaction * DFT calculations
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 0.535, year: 2013

In the ionic structure of the title compound the octahedral tris-chelate [Fe(phen)3]2+ dications afford one-dimensional chains by a series of slipped pi-pi stacking interactions [centroid-to-centroid distances = 3.792 (3) and 3.939 (3) Å]. The anions, denoted tcnoetOH- reveal an appreciable delocalization of pi-electron density. This is also supported by density functional theory (DFT) calculations. The double anion . . . π interaction involving a nitrile group of tcnoetOH- and two cis-positioned pyridine rings suggest the relevance of anion. . . π stackings for charge-diffuse polycyanoanions and common M-chelate species.
Permanent Link: http://hdl.handle.net/11104/0227688