[Cr(N)(acac)2]: A simple chromium nitride complex and its reactivity towards late transition metals

Hedegaard, Erik Donovan; Schau‐Magnussen, Magnus; Bendix, Jesper

doi:10.1016/j.inoche.2011.02.015

Cited by 19 publications

(9 citation statements)

References 22 publications

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“…Similarities between carbide and nitride complexes as ligands might be expected based on the isolobal relationship between M C: and M N: moieties. A direct comparison is made possible by the fact that 1 , 59 , 69 – 72 2 , 71 , 73 , 74 8 , 59 , 75 and 11 ( ref. 40 ) have nitride-bridged analogues, [L n MN–RhCl(cod)], [L n MN–IrCl(cod)], [L n MN–PtCl 2 (dmso- S )], and [L n MN–AuCl], where the ligand spheres only differ by RuC being replaced by a terminal nitride complex ( Table 4 ).…”

Section: Resultsmentioning

confidence: 99%

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Carbide complexes as π-acceptor ligands

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Section: Resultsmentioning

confidence: 99%

“…8,59,75 and 11 (ref 40). have nitride-bridged analogues, [L n MN-RhCl(cod)], [L n MN-IrCl(cod)], [L n MN-PtCl 2 (dmso-S)], and [L n MN-AuCl], where the ligand spheres only differ by RuC being replaced by a terminal nitride complex (Table4).…”

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confidence: 99%

Carbide complexes as π-acceptor ligands

et al. 2015

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“…In comparison with experiment it is important to emphasize that, the EPR experiments for the majority of molecules in Fig. 1 are performed in a medium, either a solution, 66,67 a frozen matrix [68][69][70][71][72][73] or a crystal. [74][75][76][77][78][79][80][81] Only a few are measured in the gas phase.…”

Section: Comparison With Experimentsmentioning

confidence: 99%

Improving the calculation of electron paramagnetic resonance hyperfine coupling tensors for d-block metals

Hedegård

Kongsted

Sauer

2012

Phys. Chem. Chem. Phys.

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Calculation of hyperfine coupling constants (HFCs) of Electron Paramagnetic Resonance from first principles can be a beneficial complement to experimental data in cases where the molecular structure is unknown. We have recently investigated basis set convergence of HFCs in d-block complexes and obtained a set of basis functions for the elements Sc-Zn, which were saturated with respect to both the Fermi contact and spin-dipolar components of the hyperfine coupling tensor [Hedegård et al., J. Chem. Theory Comput., 2011, 7, 4077-4087]. Furthermore, a contraction scheme was proposed leading to very accurate, yet efficient basis sets for the elements Sc-Zn. Here this scheme is tested against a larger test set of molecules and a wider range of DFT functionals. We further investigate the regular aug-cc-pVTZ and core-valence correlation aug-cc-pCVTZ basis sets as well as another core-property basis set, CP(PPP). While aug-cc-pVTZ-J provides hyperfine coupling constants that are almost identical to the converged series (aug-cc-pVTZ-Juc), we observe that not only the regular but also the core-valence correlation basis sets provide results far from the converged results. The usage of specialized core-basis sets leads to a large and highly significant improvement of the calculated hyperfine couplings in comparison with experimental data.

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“…[4][5][6][7] Recently, our group has investigated the isolation, characterization and chemical reactivity of terminal nitrido compounds containing metal-metal multiple bonds. [8][9][10] Heterometallic nitride complexes are generally rare, 11,12 and we have sought synthetic routes to heterometallic nitrido compounds that contain metal-metal bonds. As a first step to such compounds, we report here the synthesis and characterization of heterometallic azide complexes containing the quadruply bonded dichromium unit, and examine their potential for thermal activation to form nitrido species.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, characterization and thermal properties of trimetallic N3–CrCr⋯M–N3 azide complexes with M = Cr, Mn, Fe, and Co

Turov

Berry

2012

Dalton Trans.

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We report here two novel synthetic pathways toward the preparation of a family of trimetallic diazide compounds of the type Cr(2)M(dpa)(4)(N(3))(2), with M = Cr (10), Mn (4), Fe (5), and Co (11). Reaction of either Cr(2)M(dpa)(4)(OTf)(2) (for M = Mn and Fe) or [Cr(2)M(dpa)(4)(MeCN)(2)](PF(6))(2) (for M = Cr and Co) with sodium azide in methanol leads to the formation of the corresponding diazide compounds, and single crystal X-ray diffraction measurements confirm the predicted structures. Compounds 4, 5, and 10 are all high-spin compounds, but 11 is a spin-crossover compound exhibiting low-spin behavior at low temperatures (~100 K). Thermolytic characterization by DSC and TGA reveals an exothermic reaction corresponding to the loss of two dinitrogen molecules from compounds 5, 10, and 11. Further characterization by solution NMR measurements and cyclic voltammetry are also presented.

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[Cr(N)(acac)2]: A simple chromium nitride complex and its reactivity towards late transition metals

Cited by 19 publications

References 22 publications

Carbide complexes as π-acceptor ligands

Carbide complexes as π-acceptor ligands

Improving the calculation of electron paramagnetic resonance hyperfine coupling tensors for d-block metals

Synthesis, characterization and thermal properties of trimetallic N3–CrCr⋯M–N3 azide complexes with M = Cr, Mn, Fe, and Co

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