Iron-nitrogen bond lengths in low-spin and high-spin iron(II) complexes with poly(pyrazolyl)borate ligands

Oliver, J. D.; Mullica, D. F.; Hutchinson, Bennett; Milligan, W. O.

doi:10.1021/ic50203a034

Cited by 126 publications

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“…12 The related FeTp*2 (Tp* = tris (3,5-dimethylpyrazol-yl)borate) is high spin in solution but undergoes spin crossover and is low spin at 78 K and below. 13 The iron(II) complexes of charge-neutral scorpionates such as Tpm = [HC(pz)3] or Tpm* = [HC(pz*)3] (pz* = 3,5-dimethylpyrazol-1-yl) also show highly variable magnetic behaviour. The compounds [Fe(Tpm)2](X)2 (X = PF6, 14 ClO4, 15 NO3,16 BF4 17 ) are low spin at room temperature but undergo SCO above 300 K. [Fe(Tpm*)2](BF4)2 is high spin at room temperature but undergoes an abrupt SCO at 206 K in the solid to give a sample with 50% low-spin sites that originates from a crystallographic phase transition.…”

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Accessing spin-crossover behaviour in iron(ii) complexes of N-confused scorpionate ligands

et al. 2016

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Accessing spin-crossover behaviour in iron(ii) complexes of N-confused scorpionate ligands

et al. 2016

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“…The title compound, [Fe(C 9 H 10 BN 6 ) 2 ], is a polymorph of a compound reported previously [Oliver et al (1980). Inorg.…”

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“…For the crystal structure of the other polymorph measured at room temperature, see : Oliver et al (1980). For iron(II) complexes with the Tp À derivative ligands, see : Janiak et al (2000); Reger et al (2005).…”

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“…E67, m1033 [doi:10.1107 (Janiak et al, 2000;Reger et al, 2005). The crystal structure of the title compound has been reported previously (Oliver et al, 1980) which was measured at room temperature and crystallized in monoclinic space group of P2 1 /c (Z = 4). Recently, we synthesized this compound and measured its crystal structure at temperature 123 K. The result indicated that the crystal structure of the compound is significantly from the previous report.…”

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A tetragonal polymorph of bis[hydrotris(pyrazol-1-yl)borato]iron(II)

et al. 2011

Acta Crystallogr E Struct Rep Online

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The title compound, [Fe(C9H10BN6)2], is a polymorph of a compound reported previously [Oliver et al. (1980). Inorg. Chem. 19, 165–168]. In the previous report, the compound crystallized in the monoclinic space group P21/c (Z = 4), whereas the crystal symmetry of the compound reported here is tetragonal (P42/ncm, Z = 4). The molecular structure is comprised of two hydrotris(1-pyrazolyl)borate ligands (Tp−) and a central FeII ion, which is coordinated by six pyrazole N atoms from two two Tp− ligands, yielding a distorted bipyramidal FeN6 geometry. The complete molecule exhibits symmetry 2/m

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“…The distances of separation as shown in Table 2 are 3.394 Å for HDM and 3.336 for HDE. This suggests ineffective overlap of orbitals thus weak interaction between the orbitals giving rise to bonds with relatively low energy which is possible when the molecules are physically adsorbed unto the metal surface (Oliver et al 1979, Ebenso et al 2010, Bouayed et al 1998, Gece 2008, Obot and Obi-Egbedi 2010. Geometry optimized structures, equilibrium geometry structures and energies of HDM and HDE Fig 2 shows the optimized geometry and equilibrium structures of HDM and HDE.…”

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Molecular dynamics simulations and quantum chemical calculations for the adsorption of some imidazoline derivatives on iron surface

Uwakwe¹,

Okafor²,

Obike³

et al. 2017

Glo Jnl Pure Appl Sci

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The molecular dynamic (MD) simulation and quantum chemical calculations for the adsorption of [2-(2-Henicos-10-enyl-4,5-dihydro-imidazol-1-yl)-ethyl]-methylamine (HDM) and 2-(2-Henicos-10-enyl-4,5-dihydro-imidazol-1-yl)-ethanol (HDE) on iron surface was studied using Materials Studio software. Molecular dynamic simulation results indicate that the imidazoline derivative molecules uses the imidazoline ring to effectively adsorb on the surface of iron, with the alkyl hydrophobic tail forming an n shape (canopy like covering) at geometry optimization and at 353 K. The n shape canopy like covering to a large extent may prevent water from coming in close contact with the Fe surface. The quantum chemical calculation based on the natural atomic charge, the frontier molecular orbital and the Fukui indices values and plots shows the active sites of the molecules to be mainly the N=C-N region in the imidazoline ring, others include the nitrogen and oxygen heteroatoms in the pendant part and the double bonded carbon atoms in the hydrophobic tail of the imidazoline derivative molecules. The quantum chemical calculations also reveal that the amine group in HDM and the hydroxyl group in HDE which is attached to the imidazoline ring do not result in a significant increase in the HOMO nor the LUMO density which can aid adsorption.HDM has a lower energy gap of 4.434 eV and 3.824 eV, a higher E HOMO of -4.273 eV and -4.152 eV and a higher global softness of 0.45 and 0.52 compared to HDE which have an energy gap of 4.476 eV and 4.084 eV, a E HOMO of -4.349 eV and -4.607 eV and a global softness of 0.45 and 0.49 at geometry optimization and at 353 K. The adsorption ability of the molecule is given as at geometry optimization HDM > HDE and at 353 K HDM > HDE. Theoretically HDM is a better inhibitor than HDE. The adsorption ability of the molecule is in line with the binding energy at the temperature studied.

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Iron-nitrogen bond lengths in low-spin and high-spin iron(II) complexes with poly(pyrazolyl)borate ligands

Cited by 126 publications

References 0 publications

Accessing spin-crossover behaviour in iron(ii) complexes of N-confused scorpionate ligands

Accessing spin-crossover behaviour in iron(ii) complexes of N-confused scorpionate ligands

A tetragonal polymorph of bis[hydrotris(pyrazol-1-yl)borato]iron(II)

Molecular dynamics simulations and quantum chemical calculations for the adsorption of some imidazoline derivatives on iron surface

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