A re-evaluation of the molecular structure of iron pentacarbonyl

Beagley, B.; Schmidling, D.G.

doi:10.1016/0022-2860(74)85017-9

Cited by 110 publications

(88 citation statements)

References 5 publications

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“…The calculated geometry parameters of ADP0.Fe(C0)4 (Table 3) are in reasonable agreement with the experimental values. The errors in the structure are similar to those found for the isolated species ADPO (Table 4) and Fe(C0)5 [38] (Table 5). For Fe(CO)5, the calculated Fe-C bond dis- tances are 3 to 6 pm too short.…”

Section: R-busupporting

confidence: 79%

The syntheses and structures of iron carbonyl adducts of tricoordinated hypervalent phosphorus compounds

Arduengo

Lattman

Dixon

et al. 1991

Heteroatom Chemistry

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Section: R-busupporting

confidence: 79%

The syntheses and structures of iron carbonyl adducts of tricoordinated hypervalent phosphorus compounds

Arduengo

Lattman

Dixon

et al. 1991

Heteroatom Chemistry

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“…To elucidate the origin of this discrepancy and to check our computational scheme, we optimized the geometry of the bipyramidal complex Fe(C0)5, which has been previously studied at the NL DFT level. Our results, using the same basis set and BP NL corrections, predict 1.805 and 1.817 A for the axial and equatorial FeC bond distances, respectively, in very good agreement with the experimental values (1.807 and 1.827 A) [22] and the results of previous work [21,23].…”

Section: Isoelectronic Series: Crfno)4 Mn(no)j(co) Fe(no)2(co)2 Ansupporting

confidence: 91%

A density functional study of pseudotetrahedral metal–nitrosyl complexes

Bohr¹,

Chermette²,

Ruiz‐López³

1994

Int J of Quantum Chemistry

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Local and nonlocal density functional computations have been carried out to study the electronic structure and the equilibrium geometry of the isoelectronic series Cr(N0)4, Mn(N0)3 (CO), Fe(N0)2(C0)2, and Co(NO)(CO)3 and model compounds Fe(N0)2L2 (L = CI, HCN, NH3, PH3, and C2H4). The structure of Fe(NO)r(C4H6) is also described. The discussion is focused on structural modifications through a change of ligand, in particular those concerning the metal-nitrosyl conformation (linear vs. bent). Though this is a preliminary study of metal -nitrosy1 properties by OFT methods and more computations are required to analyze the mechanism of homogeneous catalysis processes, our results support the hypothesis that structural reorganization from linear to bent metal-nitrosyl plays a key role in some reactions, such as in hutadiene dimerization.

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“…These relatively accurate values can usually be obtained with a small basis set [i]; however, when analogous size basis sets were used to calculate metal-ligand bond lengths for organometallic compounds, the metal-ligand bond Luthi and coworkers [lo], using a (12s8p4d/8s5p3d) metal basis set to optimize the geometry of some transition-metal cyclopentadienyl (Cp) sandwich compounds, calculated metal-ring distances 0.16-0. 24 A longer than experimental distances for neutral complexes. However, the errors for cationic complexes were half those of the neutral species.…”

Section: Introductionmentioning

confidence: 91%

Geometry optimization of organometallic complexes: A study of basis sets

Williamson

Hall

1987

Int. J. Quantum Chem.

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Total geometry optimizations are reported for Cr(CO),, HMn(CO),, Fe(CO),, (C,H,)CT(CO)~. A variety of basis sets were examined, and, based on the results, a relatively compact and accurate basis set is proposed. The differences between the calculated and experimental metal-carbonyl, metal-benzene, and metal-nitrosyl bond distances average 0.03, 0.08, and 0.07 A, respectively. Calculated metal-cyclopentadienyl bond lengths were found to be an average of 0.15 8, longer than experimental bond lengths. Addition of electron correlation at the perfect pairing GVB level reduced the average difference in the metal-cyclopentadienyl bond length to 0.08 8,.Ni(CO)4, Cr(C6H6)29 Fe(C5H5),, Ni(C4H4)29 Cr(NO),, (CsHs)Mn(CO)3, and

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A re-evaluation of the molecular structure of iron pentacarbonyl

Cited by 110 publications

References 5 publications

The syntheses and structures of iron carbonyl adducts of tricoordinated hypervalent phosphorus compounds

The syntheses and structures of iron carbonyl adducts of tricoordinated hypervalent phosphorus compounds

A density functional study of pseudotetrahedral metal–nitrosyl complexes

Geometry optimization of organometallic complexes: A study of basis sets

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