多阴离子……三(1,10-菲罗啉-κ(2)N,N')铁(II)双[1,1,3,3-四氰-2-(2-羟乙基)丙烯]一水合物的π相互作用

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-12 DOI:10.1107/S0108270113027108

Zouaoui Setifi, Konstantin V Domasevitch, Fatima Setifi, Pavel Mach, Seik Weng Ng, Vaclav Petříček, Michal Dušek

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引用次数: 22

摘要

在标题化合物[Fe(C12H8N2)3](C9H5N4O2)2·H2O的离子结构中，八面体三螯合[Fe(phen)3](2+)指示[Fe- n = 1.9647 (14)-1.9769 (14) Å;Phen是1,10-phenathroline]通过一系列滑动π-π堆叠相互作用形成一维链[质心到质心的距离= 3.792(3)和3.939 (3)Å]。1,1,3,3-四氰基-2-(2-羟乙基)丙烯阴离子，记为tnoetoh(-)，显示出明显的π电子密度离域，涉及中心丙烯[C-C = 1.383 (3)-1.401 (2) Å]片段和四个腈基团，这也得到密度泛函理论(DFT)在B97D/6-311+G(2d,2p)水平上的计算支持。初级非共价部分间相互作用包括传统的O- h…O(N)和弱的C- h…O(N)氢键[O…O(N) = 2.833 (2)-3.289 (5) Å和C…O(N) = 3.132 (2)-3.439 (2) Å]。双阴离子…[Fe(phen)3](2+) [N…]的两个顺式吡啶环(π-口袋)与tnoetoh(-)腈基的π相互作用质心= 3.212(2)和3.418 (2)Å]表明阴离子与…电荷扩散聚氰阴离子和常见m -螯合物的π堆叠。

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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.

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 = 1.9647 (14)-1.9769 (14) Å; phen is 1,10-phenathroline] afford one-dimensional chains by a series of slipped π-π stacking interactions [centroid-to-centroid distances = 3.792 (3) and 3.939 (3) 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 = 1.383 (3)-1.401 (2) 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) = 2.833 (2)-3.289 (5) Å and C...O(N) = 3.132 (2)-3.439 (2) 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 = 3.212 (2) and 3.418 (2) Å] suggest the relevance of anion...π stackings for charge-diffuse polycyanoanions and common M-chelate species.

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来源期刊

Acta crystallographica. Section C, Crystal structure communications 化学-晶体学

自引率

12.50%

发文量

审稿时长

1 months

期刊介绍： Acta Crystallographica Section C: Structural Chemistry is continuing its transition to a journal that publishes exciting science with structural content, in particular, important results relating to the chemical sciences. Section C is the journal of choice for the rapid publication of articles that highlight interesting research facilitated by the determination, calculation or analysis of structures of any type, other than macromolecular structures. Articles that emphasize the science and the outcomes that were enabled by the study are particularly welcomed. Authors are encouraged to include mainstream science in their papers, thereby producing manuscripts that are substantial scientific well-rounded contributions that appeal to a broad community of readers and increase the profile of the authors.