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Nickelocene

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Gas phase thermochemistry 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 by: José A. Martinho Simões

Quantity Value Units Method Reference Comment
Deltafgas85.33 ± 0.55kcal/molReviewMartinho Simões 
Deltafgas82.7 ± 1.1kcal/molReviewMartinho SimõesSelected data.
Deltafgas80.11 ± 0.69kcal/molReviewMartinho Simões 
Deltafgas79.71 ± 0.74kcal/molReviewMartinho Simões 

Condensed phase thermochemistry 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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltafsolid68.24 ± 0.53kcal/molReviewMartinho SimõesMS
Deltafsolid65.6 ± 1.1kcal/molReviewMartinho SimõesSelected data.; MS
Deltafsolid63.03 ± 0.67kcal/molReviewMartinho SimõesMS
Deltafsolid62.6 ± 0.7kcal/molCC-SBChipperfield, Sneyd, et al., 1979Value corrected based on a set of ancillary data by J.A. Martinho Simões; The enthalpy of combustion is not reported in Chipperfield, Sneyd, et al., 1979.; MS
Quantity Value Units Method Reference Comment
Deltacsolid-1405.0 ± 1.0kcal/molCC-SBTel'noi and Rabinovich, 1977MS
Deltacsolid-1407.6 ± 0.41kcal/molCC-SBTel'noi, Kirynov, et al., 1975Please also see Pedley and Rylance, 1977.; MS
Deltacsolid-1345.1 ± 0.60kcal/molCC-SBWilkinson, Pauson, et al., 1954Please also see Cox and Pilcher, 1970.; MS
Quantity Value Units Method Reference Comment
solid,1 bar60.49cal/mol*KN/ARabinovich, Nistratov, et al., 1978DH
solid,1 bar60.47cal/mol*KN/ARabinovich, Nistratov, et al., 1975DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
49.09298.15Rabinovich, Nistratov, et al., 1978T = 5 to 300 K.; DH
40.9298.Azokpota, Calvarin, et al., 1976T = 130 to 300 K.; DH
49.14298.15Rabinovich, Nistratov, et al., 1975T = 5 to 298.15 K.; DH

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
Deltasub17.1 ± 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
Deltasub16.8 ± 0.36kcal/molN/ABaev, Barkatin, et al., 1984, 2AC
Deltasub17.3 ± 0.31kcal/molMMPilcher and Skinner, 1983Based on data from 353. - 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. - 240.crystaline, IIcrystaline, IPommier and Azokpota, 1976S = 5.2 J/mol*K; DH
170. - 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

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

Entropy of phase transition

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

Mass spectrum (electron ionization)

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

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Japan AIST/NIMC Database- Spectrum MS-IW-3958
NIST MS number 236456

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), NIST Free Links, 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]

Chipperfield, Sneyd, et al., 1979
Chipperfield, J.R.; Sneyd, J.C.R.; Webster, D.E., J. Organometal. Chem., 1979, 178, 177. [all data]

Tel'noi and Rabinovich, 1977
Tel'noi, V.I.; Rabinovich, I.B., Russ. Chem. Rev., 1977, 46, 689. [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]

Pedley and Rylance, 1977
Pedley, J.B.; Rylance, J., Computer Analysed Thermochemical Data: Organic and Organometallic Compounds, University of Sussex, Brigton, 1977. [all data]

Wilkinson, Pauson, et al., 1954
Wilkinson, G.; Pauson, P.L.; Cotton, F.A., J. Am. Chem. Soc., 1954, 76, 1970. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds in Academic Press, New York, 1970. [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]

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]

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]

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]

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 «pi»-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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