Multiple anion...π interactions in tris(1,10-phenanthroline-κ(2)N,N')iron(II) bis[1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide] monohydrate.
Acta Crystallogr C
; 69(Pt 11): 1351-6, 2013 Nov.
Article
em En
| MEDLINE
| ID: mdl-24192188
ABSTRACT
In the ionic structure of the title compound, [Fe(C12H8N2)3](C9H5N4O2)2·H2O, the octahedral tris-chelate [Fe(phen)3](2+) dications [Fe-N = 1.9647â
(14)-1.9769â
(14)â
Å; phen is 1,10-phenathroline] afford one-dimensional chains by a series of slipped π-π stacking interactions [centroid-to-centroid distances = 3.792â
(3) and 3.939â
(3)â
Å]. The 1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide anions, denoted tcnoetOH(-), reveal an appreciable delocalization of π-electron density, involving the central propenide [C-C = 1.383â
(3)-1.401â
(2)â
Å] fragment and four nitrile groups, and this is also supported by density functional theory (DFT) calculations at the B97D/6-311+G(2d,2p) level. Primary noncovalent inter-moiety interactions comprise conventional O-H...O(N) and weak C-H...O(N) hydrogen bonding [O...O(N) = 2.833â
(2)-3.289â
(5)â
Å and C...O(N) = 3.132â
(2)-3.439â
(2)â
Å]. The double anion...π interaction involving a nitrile group of tcnoetOH(-) and two cis-positioned pyridine rings (`π-pocket') of [Fe(phen)3](2+) [N...centroid = 3.212â
(2) and 3.418â
(2)â
Å] suggest the relevance of anion...π stackings for charge-diffuse polycyanoanions and common M-chelate species.
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Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2013
Tipo de documento:
Article