Nickelocene

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Phase change data

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

Data compiled as indicated in comments:
MS - José A. Martinho Simões
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δsub17.1 ± 0.1kcal/molCC-SBTorres-Gómez, Barreiro-Rodríguez, et al., 1988Other values for the enthalpy of sublimation have been reported: 17.3 ± 0.31 kcal/mol Turnbull, 1967 and 16.8 ± 0.36 kcal/mol Baev, Barkatin, et al., 1984.; MS
Δsub16.8 ± 0.36kcal/molN/ABaev, Barkatin, et al., 1984, 2AC
Δsub17.3 ± 0.31kcal/molMMPilcher and Skinner, 1983Based on data from 353. to 419. K. See also Tel'noi, Kirynov, et al., 1975 and Turnbull, 1967, 2.; AC

Temperature of phase transition

Ttrs (K) Initial Phase Final Phase Reference Comment
170. to 240.crystaline, IIcrystaline, IPommier and Azokpota, 1976S = 5.2 J/mol*K; DH
170. to 240.crystaline, IIcrystaline, IAzokpota, Calvarin, et al., 1976S = 5.3 J/mol*K No peak is observed on heat capacity curve, but a deviation from normal variation occurs between 170 to 240 K.; DH

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.0435100. to 190.crystaline, IIcrystaline, IRabinovich, Nistratov, et al., 1978Lambda transition over the temperature range 100 to 190 K.; DH
0.0435100. to 190.crystaline, IIcrystaline, IRabinovich, Nistratov, et al., 1975Lambda transition.; DH

Entropy of phase transition

ΔStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.320100. to 190.crystaline, IIcrystaline, IRabinovich, Nistratov, et al., 1978Lambda; DH
0.315100. to 190.crystaline, IIcrystaline, IRabinovich, Nistratov, et al., 1975Lambda; DH

Gas phase ion energetics data

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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)

Quantity Value Units Method Reference Comment
Proton affinity (review)223.6kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity216.8kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
6.24EQRyan, Eyler, et al., 1992T = 350K; LL
6.8 ± 0.1EIBegun and Compton, 1973LLK
6.2PERabalais, Werme, et al., 1972LLK
6.50 ± 0.25EIFlesch, Junk, et al., 1972LLK
6.8EISchissel, McAdoo, et al., 1968RDSH
7.2 ± 0.1EIMuller and D'Or, 1967RDSH
6.75EIFoffani, Pignataro, et al., 1967RDSH
6.51PEEvans, Green, et al., 1974Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H3Ni+16.7 ± 0.1?EIFlesch, Junk, et al., 1972LLK
C3H3Ni+17.2 ± 0.2?EIMuller and D'Or, 1967RDSH
C5H5Ni+12.6 ± 0.2?EIBegun and Compton, 1973LLK
C5H5Ni+13.00 ± 0.25C5H5EIFlesch, Junk, et al., 1972LLK
C5H5Ni+12.4?EISchissel, McAdoo, et al., 1968RDSH
C5H5Ni+12. ± 1.?EIPignataro and Lossing, 1967RDSH
C5H5Ni+12.6 ± 0.1?EIMuller and D'Or, 1967RDSH
C8H8Ni+12.6 ± 0.1C2H2EIFlesch, Junk, et al., 1972LLK
C8H8Ni+12.2 ± 0.1?EIMuller and D'Or, 1967RDSH
C10H10+13.3 ± 0.5NiEIFlesch, Junk, et al., 1972LLK
Ni+13.9 ± 0.4(C5H5)2EIBegun and Compton, 1973LLK
Ni+13.00 ± 0.25(C5H5)2EIFlesch, Junk, et al., 1972LLK
Ni+13.6?EISchissel, McAdoo, et al., 1968RDSH
Ni+13.7 ± 0.2?EIMuller and D'Or, 1967RDSH

References

Go To: Top, Phase change data, Gas phase ion energetics data, Notes

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

Torres-Gómez, Barreiro-Rodríguez, et al., 1988
Torres-Gómez, L.A.; Barreiro-Rodríguez, G.; Méndez- Ruíz, F., Thermochim. Acta, 1988, 124, 179. [all data]

Turnbull, 1967
Turnbull, A.G., Austral. J. Chem., 1967, 20, 2757. [all data]

Baev, Barkatin, et al., 1984
Baev, A.K.; Barkatin, A.A.; Dargileva, L.M., Vesti Akad. Navuk BSSR, Ser. Khim. Navuk, 1984, 60.. [all data]

Baev, Barkatin, et al., 1984, 2
Baev, A.K.; Barkatin, A.A.; Dyagileva, L.M., Vestsi Akad. Navuk BSSR Ser. Khim. Navuk, 1984, 60. [all data]

Pilcher and Skinner, 1983
Pilcher, G.; Skinner, H.A., Thermochemistry of organometallic compounds, 1983, 43-90, https://doi.org/10.1002/9780470771686.ch2 . [all data]

Tel'noi, Kirynov, et al., 1975
Tel'noi, V.I.; Kirynov, K.V.; Ermolaev, V.I.; Rabinovich, I.B., Dokl. Akad. Nauk SSSR, 1975, 220, 1088. [all data]

Turnbull, 1967, 2
Turnbull, AG, Thermochemistry of biscyclopentsdienyl metal compounds, Aust. J. Chem., 1967, 20, 12, 2757-621, https://doi.org/10.1071/CH9672757 . [all data]

Pommier and Azokpota, 1976
Pommier, C.; Azokpota, C., Study of phase transitions in metallocenes by determining specific heat curves, J. Calorim. Anal. Therm. [C.R.], 1976, 3-6, 1-8. [all data]

Azokpota, Calvarin, et al., 1976
Azokpota, C.; Calvarin, G.; Pommier, C., Heat capacity of molecular compounds with order-disorder transition: nickelocene, Ni(C5H5)2, and ferrocene, Fe(C5H5)2, J. Chem. Thermodynam., 1976, 8, 283-287. [all data]

Rabinovich, Nistratov, et al., 1978
Rabinovich, I.B.; Nistratov, V.P.; Sheiman, M.S.; Burchalova, G.V., Heat capacities of dicyclopentadienyl compounds of vanadium, chromium, manganese, cobalt, and nickel, J. Chem. Thermodynam., 1978, 10, 523-536. [all data]

Rabinovich, Nistratov, et al., 1975
Rabinovich, I.B.; Nistratov, V.P.; Sheiman, M.S.; Burchalova, G.V., Heat capacity and transitions in solid state. Dicyclopentadienyl compounds of transition elements,Quatrieme Conference International de Thermodynamique Chimique II, Thermophysiques (capacites thermiques) pp., 1975, 69-76, 136. [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

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