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Synthesis and Characterization of Iron Bispyridine Bisdicyanamide, Fe[C5H5N]2[N(CN)2]2.

ABSTRACT: Fe[C5H5N]2[N(CN)2]2 (1) was synthesized from a reaction of stoichiometric amounts of NaN(CN)2 and FeCl2·4H2O in a methanol/pyridine solution. Single-crystal and powder diffraction show that 1 crystallizes in the monoclinic space group I2/m (no. 12), different from Mn[C5H5N]2[N(CN)2]2 (P21/c, no. 14) due to tilted pyridine rings, with a = 7.453(7) Å, b = 13.167(13) Å, c = 8.522(6) Å, β = 114.98(6)° and Z = 2. ATR-IR, AAS, and CHN measurements confirm the presence of dicyanamide and pyridine. Thermogravimetric analysis shows that π-stacking interactions of the pyridine rings play an important role in structural stabilization. Based on DFT-optimized structures, a chemical bonding analysis was performed using a local-orbital framework by projection from a plane-wave basis. The resulting bond orders and atomic charges are in good agreement with the expectations based on the structure analysis. SQUID magnetic susceptibility measurements show a high-spin state FeII compound with predominantly antiferromagnetic exchange interactions at lower temperatures.

SUBMITTER: Henrich L 

PROVIDER: S-EPMC10343607 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature

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Synthesis and Characterization of Iron Bispyridine Bisdicyanamide, Fe[C<sub>5</sub>H<sub>5</sub>N]<sub>2</sub>[N(CN)<sub>2</sub>]<sub>2</sub>.

Henrich Laura L   Müller Peter C PC   Hempelmann Jan J   Mann Markus M   van Leusen Jan J   Steinberg Simon S   Dronskowski Richard R  

Molecules (Basel, Switzerland) 20230621 13

Fe[C<sub>5</sub>H<sub>5</sub>N]<sub>2</sub>[N(CN)<sub>2</sub>]<sub>2</sub> (<b>1</b>) was synthesized from a reaction of stoichiometric amounts of NaN(CN)<sub>2</sub> and FeCl<sub>2</sub>·4H<sub>2</sub>O in a methanol/pyridine solution. Single-crystal and powder diffraction show that <b>1</b> crystallizes in the monoclinic space group <i>I</i>2/<i>m</i> (no. 12), different from Mn[C<sub>5</sub>H<sub>5</sub>N]<sub>2</sub>[N(CN)<sub>2</sub>]<sub>2</sub> (<i>P</i>2<sub>1</sub>/<i>c</i>, no. 14) due  ...[more]

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