Bis(π-cyclopentadienyl)vanadium

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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
Δfgas48.6 ± 2.3kcal/molReviewMartinho Simões 
Δfgas43.4 ± 1.4kcal/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
Δfsolid34.6 ± 2.1kcal/molReviewMartinho SimõesMS
Δfsolid29.4 ± 1.kcal/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
Δcsolid-1502.0 ± 2.0kcal/molCC-SBTel' noi, Rabinovich, et al., 1971Please also see Pedley and Rylance, 1977 and Tel'noi and Rabinovich, 1977.; MS
Quantity Value Units Method Reference Comment
solid,1 bar57.41cal/mol*KN/ARabinovich, Nistratov, et al., 1978DH
solid,1 bar57.41cal/mol*KN/ARabinovich, Nistratov, et al., 1975DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
48.59298.Calvarin, Berar, et al., 1980T = 100 to 300 K. Cp between 235 to 300 K given by equation.; DH
48.90298.15Rabinovich, Nistratov, et al., 1978T = 5 to 300 K.; DH
48.83298.15Rabinovich, 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:
AC - William E. Acree, Jr., James S. Chickos
MS - José A. Martinho Simões
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δsub14.0 ± 1.0kcal/molN/APilcher and Skinner, 1983See also Tel'noi, Rabinovich, et al., 1971.; AC
Δsub14.0 ± 1.0kcal/molCC-SBTel' noi, Rabinovich, et al., 1971MS

Enthalpy of sublimation

ΔsubH (kcal/mol) Temperature (K) Method Reference Comment
13.7330.5AStephenson and Malanowski, 1987Based on data from 323. to 338. K.; AC

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.0468150. to 200.crystaline, IIcrystaline, IRabinovich, Nistratov, et al., 1978Lambda transition between 120 to 200 K.; DH
0.0468130. to 200.crystaline, IIcrystaline, IRabinovich, Nistratov, et al., 1975Lambda transition.; DH
0.196120. to 235.crystaline, IIcrystaline, ICalvarin, Berar, et al., 1980Lambda transition between 120 to 235 K.; DH

Entropy of phase transition

ΔStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.289150. to 200.crystaline, IIcrystaline, IRabinovich, Nistratov, et al., 1978Lambda; DH
0.289130. to 200.crystaline, IIcrystaline, IRabinovich, Nistratov, et al., 1975Lambda; DH
1.11120. to 235.crystaline, IIcrystaline, ICalvarin, Berar, et al., 1980Lambda; 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 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

Ionization energy determinations

IE (eV) Method Reference Comment
6.75PERyan, Eyler, et al., 1992Unpublished results of D.L. Lichtenberger and M.E.Rempe; LL
~6.7EQRyan, Eyler, et al., 1992T = 350K; LL
7.3 ± 0.1EIMuller and D'Or, 1967RDSH
6.81PECauletti, Green, et al., 1980Vertical value; LLK
6.78PEEvans, Green, et al., 1974Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C5H5V+12.7 ± 0.1?EIMuller and D'Or, 1967RDSH
V+14.5 ± 0.5?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

Spectrum

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Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Chemical Concepts
NIST MS number 163327

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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), 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, Rabinovich, et al., 1971
Tel' noi, V.I.; Rabinovich, I.B.; Latyaeva, V.N.; Lineva, A.N., Dokl. Akad. Nauk SSSR, 1971, 197, 353. [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]

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

Calvarin, Berar, et al., 1980
Calvarin, G.; Berar, J.F.; Chhor, K.; Pommier, C., Etude de la transition de phase ordre-desordre du vanadocene V(C5H5)2, Mol. Cryst. Liq. Cryst., 1980, 59, 149-158. [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, Rabinovich, et al., 1971
Tel'noi, V.I.; Rabinovich, I.B.; Latyaeva, V.N.; Lineva, A.N., Dokl. Akad. Nauk SSSR, 1971, 197, 6, 1348. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [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]

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

Cauletti, Green, et al., 1980
Cauletti, C.; Green, J.C.; Kelly, M.R.; Powell, P.; Van Tilborg, J., Photoelectron spectra of metallocenes, J. Electron Spectrosc. Relat. Phenom., 1980, 19, 327. [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]


Notes

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