Nickelocene
- Formula: C10H10Ni
- Molecular weight: 188.8798
- IUPAC Standard InChI: InChI=1S/2C5H5.Ni/c2*1-2-4-5-3-1;/h2*1-5H;
- IUPAC Standard InChIKey: FOOKRXHSBKEWSE-UHFFFAOYSA-N
- 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
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Phase change data
Go To: Top, 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 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 |
|---|---|---|---|---|---|
| ΔsubH° | 17.1 ± 0.1 | kcal/mol | CC-SB | Torres-Gómez, Barreiro-Rodríguez, et al., 1988 | Other 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 |
| ΔsubH° | 16.8 ± 0.36 | kcal/mol | N/A | Baev, Barkatin, et al., 1984, 2 | AC |
| ΔsubH° | 17.3 ± 0.31 | kcal/mol | MM | Pilcher and Skinner, 1983 | Based 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, II | crystaline, I | Pommier and Azokpota, 1976 | S = 5.2 J/mol*K; DH |
| 170. to 240. | crystaline, II | crystaline, I | Azokpota, Calvarin, et al., 1976 | S = 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 |
|---|---|---|---|---|---|
| 0.0435 | 100. to 190. | crystaline, II | crystaline, I | Rabinovich, Nistratov, et al., 1978 | Lambda transition over the temperature range 100 to 190 K.; DH |
| 0.0435 | 100. to 190. | crystaline, II | crystaline, I | Rabinovich, Nistratov, et al., 1975 | Lambda transition.; DH |
Entropy of phase transition
| ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
|---|---|---|---|---|---|
| 0.320 | 100. to 190. | crystaline, II | crystaline, I | Rabinovich, Nistratov, et al., 1978 | Lambda; DH |
| 0.315 | 100. to 190. | crystaline, II | crystaline, I | Rabinovich, Nistratov, et al., 1975 | Lambda; DH |
Gas phase ion energetics data
Go To: Top, Phase change data, 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)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Proton affinity (review) | 223.6 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 216.8 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 6.24 | EQ | Ryan, Eyler, et al., 1992 | T = 350K; LL |
| 6.8 ± 0.1 | EI | Begun and Compton, 1973 | LLK |
| 6.2 | PE | Rabalais, Werme, et al., 1972 | LLK |
| 6.50 ± 0.25 | EI | Flesch, Junk, et al., 1972 | LLK |
| 6.8 | EI | Schissel, McAdoo, et al., 1968 | RDSH |
| 7.2 ± 0.1 | EI | Muller and D'Or, 1967 | RDSH |
| 6.75 | EI | Foffani, Pignataro, et al., 1967 | RDSH |
| 6.51 | PE | Evans, Green, et al., 1974 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C3H3Ni+ | 16.7 ± 0.1 | ? | EI | Flesch, Junk, et al., 1972 | LLK |
| C3H3Ni+ | 17.2 ± 0.2 | ? | EI | Muller and D'Or, 1967 | RDSH |
| C5H5Ni+ | 12.6 ± 0.2 | ? | EI | Begun and Compton, 1973 | LLK |
| C5H5Ni+ | 13.00 ± 0.25 | C5H5 | EI | Flesch, Junk, et al., 1972 | LLK |
| C5H5Ni+ | 12.4 | ? | EI | Schissel, McAdoo, et al., 1968 | RDSH |
| C5H5Ni+ | 12. ± 1. | ? | EI | Pignataro and Lossing, 1967 | RDSH |
| C5H5Ni+ | 12.6 ± 0.1 | ? | EI | Muller and D'Or, 1967 | RDSH |
| C8H8Ni+ | 12.6 ± 0.1 | C2H2 | EI | Flesch, Junk, et al., 1972 | LLK |
| C8H8Ni+ | 12.2 ± 0.1 | ? | EI | Muller and D'Or, 1967 | RDSH |
| C10H10+ | 13.3 ± 0.5 | Ni | EI | Flesch, Junk, et al., 1972 | LLK |
| Ni+ | 13.9 ± 0.4 | (C5H5)2 | EI | Begun and Compton, 1973 | LLK |
| Ni+ | 13.00 ± 0.25 | (C5H5)2 | EI | Flesch, Junk, et al., 1972 | LLK |
| Ni+ | 13.6 | ? | EI | Schissel, McAdoo, et al., 1968 | RDSH |
| Ni+ | 13.7 ± 0.2 | ? | EI | Muller and D'Or, 1967 | RDSH |
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
Go To: Top, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Ttrs Temperature of phase transition ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔsubH° Enthalpy of sublimation at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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