2011
DOI: 10.1002/chin.201130017
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ChemInform Abstract: Iron Salts with the Tetracyanidoborate Anion: [FeIII(H2O)6] [B(CN)4]3, Coordination Polymer [FeII(H2O)22N [B(CN)4]}2], and [FeII(DMF)6][B(CN)4]2.

Abstract: II (DMF)6][B(CN)4]2. -The single crystal X-ray structures, thermochemical properties, electrochemical characteristics, and vibrational spectra of (III), the coordination polymer [Fe II (H2O)2{κ 2 N[B(CN)4]}2] (V), and (VI) are given. (III) is the first tetracyanidoborate with a triply charged metal cation. It crystallizes in the rhombohedral space group R3 with Z = 6. Compound (V) crystallizes in the tetragonal space group I42d with Z = 4, and (VI) in the triclinic space group P1 with Z = 1. Compounds (III) an… Show more

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Cited by 3 publications
(4 citation statements)
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“…In other words, the six Fe–O bond lengths are equal and the three O–Fe–O axes are perpendicular to each other. All methods give similar Fe–O bond lengths (Table ), which are all in very good agreement with the experimental values. For density functional methods, incorporation of exact exchange reduces the bond length. This decrease is evident in the sequence of BLYP, B3LYP*, B3LYP, B1LYP, and BHandHLYP.…”
Section: Monomeric Cluster [Fe(h2o)6]3+supporting
confidence: 62%
See 1 more Smart Citation
“…In other words, the six Fe–O bond lengths are equal and the three O–Fe–O axes are perpendicular to each other. All methods give similar Fe–O bond lengths (Table ), which are all in very good agreement with the experimental values. For density functional methods, incorporation of exact exchange reduces the bond length. This decrease is evident in the sequence of BLYP, B3LYP*, B3LYP, B1LYP, and BHandHLYP.…”
Section: Monomeric Cluster [Fe(h2o)6]3+supporting
confidence: 62%
“…An advantage to the use of this model is the existence of abundant experimental data that can be used to calibrate computational methods. For example, the cation can be stabilized by suitable counteranions in the solid state and then the structure can be determined by X-ray single crystal diffraction and low-temperature neutron diffraction techniques . Moreover, the cation structure can also be determined by X-ray absorption fine structure (XAFS) and X-ray scattering techniques in solution.…”
Section: Introductionmentioning
confidence: 99%
“…Coordination polymers and metal–organic frameworks (MOFs) with cyanoborate ions as linkers have been developed that are of potential interest for materials sciences . Some of these coordination polymers were obtained via conventional synthetic routes, e.g., ∞ 3 [Tb 2 {BH 2 (CN) 2 } 9 ]­[Tb­(CH 3 CN) 9 ] and 3 ∞ [Fe­(H 2 O) 2 {B­(CN) 4 } 2 ], while others were synthesized via ionothermal routes using ILs based on the respective cyanoborate anion, e.g., [EMIm] 1 ∞ [La­(NO 3 )­{B­(CN) 4 } 3 (H 2 O) 3 ] and ∞ 3 [La­{C 2 F 5 B­(CN) 3 } 3 ] . A related synthetic approach was used for the preparation of chalcogenidometalates, recently …”
Section: Introductionmentioning
confidence: 99%
“…Cyanoborate anions are valuable building blocks, especially for low-viscosity hydrophobic room temperature ionic liquids (RTILs) and as counteranions or ligands in transition metal chemistry. Most coordination compounds of cyanoborate anions have been reported with the tetracyanoborate anion [B­(CN) 4 ] − , including complexes of main group metals (for example alkali metal cations , ), transition metals (e.g., [Cp 2 ZrCH 3 {B­(CN) 4 }], [Fe­{B­(CN) 4 } 2 (OH 2 ) 2 ]), and rare-earth metals (e.g., [ Ln {B­(CN) 4 }­(OH 2 ) 7 ]­[B­(CN) 4 ] 2 ( Ln = Y, Tb, Dy, Ho, Er, Tm, Yb, Lu)). The aqua complexes can be dehydrated to yield the corresponding homoleptic cyanoborate complexes.…”
Section: Introductionmentioning
confidence: 99%