Crystallographic identification of azulenetriruthenium heptacarbonyl

Wormald, John

doi:10.1021/ic50119a043

Cited by 63 publications

(45 citation statements)

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“…Ring bond lengths and angles are close to those in recent analyses (e.g. Churchill & Gold, 1973;Johnson & Jacobson, 1973). The hydrogen-atom coordinates, deduced from the final difference synthesis, led to C-H bonds between 0.88 and 1.10 A with assigned standard deviations of 0.05 A.…”

Section: Ii11 !I I Iii Il I I Ill I ;! I !Ili Ii ! Ill Il ' ! Il I!supporting

confidence: 84%

The crystal and molecular structure of 1,8-bis-(2'-pyridyl)-3,6-diazaoctanecopper(II) perchlorate

Wright¹,

Quinn²

1974

Acta Crystallogr Sect B

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Section: Ii11 !I I Iii Il I I Ill I ;! I !Ili Ii ! Ill Il ' ! Il I!supporting

confidence: 84%

The crystal and molecular structure of 1,8-bis-(2'-pyridyl)-3,6-diazaoctanecopper(II) perchlorate

Wright¹,

Quinn²

1974

Acta Crystallogr Sect B

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“…'~ Groups marked with an asterisk were refined in accordance with ref 14 to avoid singularity of the transformation matrix.I3 e Hydrogen atom parameters of methyl carbon C (9) were not refined, as discussed in ref 8. Angular coordinates are in radians.…”

Section: Fractional Coordinates and Isotropic Thermal Parameters (Amentioning

confidence: 99%

Crystal structure at -35.degree.C of (.pi.-cyclopentadienyl)(bis(diphenylphosphine)ethane)(acetonitrile)iron tetraphenylborate and evidence for cationic iron-methylene complexes

Riley¹,

Capshew²,

Pettit³

et al. 1978

Inorg. Chem.

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275 (1971). (35) The 0.016 8, difference between the two crystallographically inde endent Ni-Ni distances more than likely indicates that the esd's of 0.001 noted are underestimates. Since the two molecular units are chemically equivalent, one may independently derive the magnitude of the likely errors by direct comparison of the chemically equivalent bonds. Such a procedure suggests that the true uncertainty in the Ni-Ni distance is around 0.005 A. (36) A Bondi, (n-CSH5) [((C6HS)2PCH2)2](CH30CH,)Fe and (s-CsH5)((C6H5)3P)(CH30CH2)Fe(CO) have been synthesized and their abilities to transfer C H 2 to cyclohexene have been examined. The structure of the compound ((r-C5H5)-[((C6H5)2PCH2)2]Fe(NCCH3)}B(C6H5)4, resulting from the acid treatment of the diphosphine complex has been determined by single-crystal x-ray diffraction techniques with intensity data gathered at -35 "C. Crystals form as deep red irregular blocks in monoclinic space group Cc with a = 23.542 (8) A, b = 11.494 (3) A, c = 18.774 (4) A, p = 112.26 (2) A. The calculated density of 1.248 g cm-3 for four formula weights of ((C5H5)[((C,H5)2PCH2),IFe(NCCH3)}B(C6H5)4 per unit cell agrees with the measured value of 1.24 g cme3. Iron is bonded to the C5H5 ring in a symmetric r manner, to the two phosphorus atoms of the diphosphine ligand-thereby forming a five-membered chelate ring-and to the nitrogen atom of the CH3CN molecule. The angle at the N atom of the Fe-N-C linkage is 171.9 ( 5 ) " . Four of the atoms of the C-P-Fe-P-C ring are essentially coplanar; one carbon atom lies -0.7 8, from this plane, so that the ring has an envelope conformation. Full-matrix least-squares refinement of the structure has converged with an R index (on 14) of 0.059 for the 4963 symmetry-independent reflections within the Mo Kcu shell defined by 4 < 20 < 55" which have Io/u(I0) > 2.0. 4 CllFol -IFcll/CI~ol = 0.060 and R, = [Cw(lFoI -IFcl)2/CwIFo121i'2 M represents the appropriate transition metal.

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“…Extensive theoretical 1-8 and spectroscopic [9][10][11][12][13][14][15][16][17][18] studies have been carried out to investigate the electronic structures of Fe complexes. For a high spin Fe center in the presence of a weak ligand field, such as thiolate, calculations indicate that strong exchange interactions split the Fe 3d levels into a set of spin-up ͑␣͒ and a set of spin-down ͑␤͒ levels.…”

Section: Introductionmentioning

confidence: 99%

On the electronic structures of gaseous transition metal halide complexes, FeX4− and MX3− (M=Mn, Fe, Co, Ni, X=Cl, Br), using photoelectron spectroscopy and density functional calculations

Yang

Wang

et al. 2003

The Journal of Chemical Physics

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Articles you may be interested inSlow photoelectron velocity-map imaging spectroscopy of the Fe3O-and Co3O-anions Electronic structure and chemical bonding between the first row transition metals and C 2 : A photoelectron spectroscopy study of MC 2 − (M=Sc, V, Cr, Mn, Fe, and Co) Density functional study of mononitrosyls of first-row transition-metal atomsWe report a photoelectron spectroscopy ͑PES͒ and theoretical study on a series of transition metal halide complexes: FeX 4 Ϫ and MX 3 Ϫ (MϭMn, Fe, Co, Ni, XϭCl, Br͒. PES spectra were obtained at two photon energies ͑193 and 157 nm͒, revealing the complicated electronic structures of these metal complexes and their variation with the ligand-field geometry and metal center substitution. Density functional calculations were carried out to obtain information about the structures, energetics, and molecular orbitals of the metal complexes and used to interpret the PES spectra. For the tetrahedrally coordinated ferric complexes (FeX 4 Ϫ ), the PES data directly confirm the ''inverted level scheme'' electronic structure, where the Fe 3d electrons lie below those of the ligands due to a strong spin-polarization of the Fe 3d levels. For the three-coordinate complexes (MX 3 Ϫ ), the calculations also revealed strong spin polarizations, but the molecular orbital diagrams present a ''mixed level scheme,'' in which the ligand orbitals and the Fe 3d majority spin orbitals are spaced closely in the same energy regions. This ''mixed level scheme'' is due to the larger splitting of the 3d orbitals in the stronger D 3h ligand field and the smaller spin polarizations of the divalent metal centers. The calculations show that the metal 3d orbitals are stabilized gradually relative to the ligand orbitals from Mn to Ni in the tri-halide complexes consistent with the PES spectral patterns.

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Crystallographic identification of azulenetriruthenium heptacarbonyl

Cited by 63 publications

References 0 publications

The crystal and molecular structure of 1,8-bis-(2'-pyridyl)-3,6-diazaoctanecopper(II) perchlorate

The crystal and molecular structure of 1,8-bis-(2'-pyridyl)-3,6-diazaoctanecopper(II) perchlorate

Crystal structure at -35.degree.C of (.pi.-cyclopentadienyl)(bis(diphenylphosphine)ethane)(acetonitrile)iron tetraphenylborate and evidence for cationic iron-methylene complexes

On the electronic structures of gaseous transition metal halide complexes, FeX4− and MX3− (M=Mn, Fe, Co, Ni, X=Cl, Br), using photoelectron spectroscopy and density functional calculations

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