Nickelocene

• Formula: C₁₀H₁₀Ni
• Molecular weight: 188.8798
• IUPAC Standard InChI: InChI=1S/2C5H5.Ni/c2*1-2-4-5-3-1;/h2*1-5H; Copy

  
• IUPAC Standard InChIKey: FOOKRXHSBKEWSE-UHFFFAOYSA-N Copy
• CAS Registry Number: 1271-28-9
• Chemical structure:
  This structure is also available as a 2d Mol file
• Other names: Nickel, di-π-cyclopentadienyl-; Dicyclopentadienylnickel; Nickel, bis(η5-2,4-cyclopentadien-1-yl)-; Nickel, dicyclopentadienyl-; bis(η5-Cyclopentadienyl) nickel; Bis(cyclopentadienyl)nickel (II); Nickel, compd with π-cyclopentadienyl (1:2); π-Cyclopentadienyl compd. with nickel; Di-π-cyclopentadienylnickel; Nikelocen; Nickel, bis(η5-cyclopentadienyl)-; Bis(η5-2,4-cyclopentadien-1-yl)nickel
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase thermochemistry data
  • Gas phase ion energetics data
  • Mass spectrum (electron ionization)
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Phase change data
• Data at other public NIST sites:
  • X-ray Photoelectron Spectroscopy Database, version 5.0
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Gas phase thermochemistry data

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: José A. Martinho Simões

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Mass spectrum (electron ionization), References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C₁₀H₁₀Ni⁺ (ion structure unspecified)

Ionization energy determinations

Appearance energy determinations

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Martinho Simões
Martinho Simões, J.A., Private communication (see http://webbook.nist.gov/chemistry/om/). [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Ryan, Eyler, et al., 1992
Ryan, M.F.; Eyler, J.R.; Richardson, D.E., Adiabatic ionization energies, bond disruption enthalpies, and solvation free energies for gas-phase metallocenes and metallocenium ions, J. Am. Chem. Soc., 1992, 114, 8611. [all data]

Begun and Compton, 1973
Begun, G.M.; Compton, R.N., Electron impact ionization studies of ferrocene, cobaltocene, nickelocene, and magnesocene, J. Chem. Phys., 1973, 58, 2271. [all data]

Rabalais, Werme, et al., 1972
Rabalais, J.W.; Werme, L.O.; Bergmark, T.; Karlsson, L.; Hussain, M.; Siegbahn, K., Electron spectroscopy of open-shell systems: spectra of Ni(C₅H₅)₂, Fe(C₅H₅)₂, Mn(C₅H₅)₂, and Cr(C₅H₅)_Å2, J. Chem. Phys., 1972, 57, 1185. [all data]

Flesch, Junk, et al., 1972
Flesch, G.D.; Junk, G.A.; Svec, H.J., Ionization efficiency data and fragmentation mechanisms for ferrocene, nickelocene, and ruthenocene, J. Chem. Soc. Dalton Trans., 1972, 1102. [all data]

Schissel, McAdoo, et al., 1968
Schissel, P.; McAdoo, D.J.; Hedaya, E.; McNeil, D.W., Flash vacuum pyrolysis. III. Formation and ionization of cyclopentadienyl, cyclopentadienyl nickel, and dihydrofulvalene (dicyclopentadienyl) derived from nickelocene, J. Chem. Phys., 1968, 49, 5061. [all data]

Muller and D'Or, 1967
Muller, J.; D'Or, L., Massenspektrometrische Untersuchungen an Dicyclopentadienylkomplexen von Ubergangsmetallen, J.Organometal. Chem., 1967, 10, 313. [all data]

Foffani, Pignataro, et al., 1967
Foffani, A.; Pignataro, S.; Distefano, G.; Innorta, G., Influence of the ligand donor ability on the ionization potentials and fragmentation patterns of transition metal nitrosyl complexes, J. Organometal. Chem., 1967, 7, 473. [all data]

Evans, Green, et al., 1974
Evans, S.; Green, M.L.H.; Jewitt, B.; King, G.H.; Orchard, A.F., Electronic structures of metal complexes containing the π-cyclopentadienyl and related ligands Part 2. He I photoelectron spectra of the open-shell metallocenes, J. Chem. Soc. Faraday Trans. 2, 1974, 70, 356. [all data]

Pignataro and Lossing, 1967
Pignataro, S.; Lossing, F.P., Mass spectra and ionization potentials of C₆H₆CrC₆H₆ and C₆H₆Cr(CO)₃, J. Organometal. Chem., 1967, 10, 531. [all data]

Notes

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), References

• Symbols used in this document:
  

  AE	Appearance energy
  ΔfH°gas	Enthalpy of formation of gas at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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