Bis(cyclopentadienyl)zirconium dichloride

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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
Δfgas-103.6 ± 0.93kcal/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 by: José A. Martinho Simões

Quantity Value Units Method Reference Comment
Δfsolid-128.7 ± 0.79kcal/molReviewMartinho Simões 
Quantity Value Units Method Reference Comment
Δcsolid-1427.5 ± 0.69kcal/molCC-SBKir'yanov, Tel'noi, et al., 1976Please also see Tel'noi and Rabinovich, 1977. The enthalpy of combustion was quoted from Tel'noi and Rabinovich, 1977.

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

Quantity Value Units Method Reference Comment
Δsub24.6 ± 3.1kcal/molN/AKISER, DILLARD, et al., 2009See also Diogo, Minas da Piedade, et al., 2001.; AC
Δsub25.9 ± 1.1kcal/molMEDiogo, Minas da Piedade, et al., 2001AC
Δsub25.10 ± 0.50kcal/molN/APilcher and Skinner, 1983See also Kir'yanov, Tel'noi, et al., 1976.; AC
Δsub19.4 ± 0.50kcal/molN/APilcher and Skinner, 1983See also Kir'yanov, Tel'noi, et al., 1976.; AC
Δsub25.10 ± 0.50kcal/molCC-SBKir'yanov, Tel'noi, et al., 1976Two other values for the enthalpy of sublimation have been reported: 24.00 ± 0.41 kcal/mol Balducci, Bardi, et al., 1977 and 23.1 kcal/mol Dillard and Kiser, 1969; MS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Reference Comment
17. ± 1.394. to 425.Jeevan, Mathews, et al., 2008AC

Enthalpy of sublimation

ΔsubH (kcal/mol) Temperature (K) Method Reference Comment
23.97425.AStephenson and Malanowski, 1987Based on data from 393. to 457. K.; AC

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:
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
9.37 ± 0.25EIDillard and Kiser, 1969RDSH
8.6 ± 0.1PECauletti, Clark, et al., 1980Vertical value; LLK
8.60 ± 0.05PECondorelli, Fragala, et al., 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H3+19.5 ± 0.4?EIDillard and Kiser, 1969RDSH
C3H3ClZr+19.9?EIDillard and Kiser, 1969RDSH
C5H5+13.6 ± 0.2?EIDillard and Kiser, 1969RDSH
C5H5ClZr+19.8 ± 0.4?EIDillard and Kiser, 1969RDSH
C5H5Cl2Zr+12.5 ± 0.2C5H5EIDillard and Kiser, 1969RDSH
C10H10ClZr+12.3 ± 0.2ClEIDillard and Kiser, 1969RDSH
ZrCl2+20.9 ± 0.5?EIDillard and Kiser, 1969RDSH
ZrCl2+24.3 ± 0.5?EIDillard and Kiser, 1969RDSH

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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Additional Data

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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-NW-2867
NIST MS number 231012

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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]

Kir'yanov, Tel'noi, et al., 1976
Kir'yanov, K.V.; Tel'noi, V.I.; Vasil'eva, G.A.; Rabinovich, I.B., Dokl. Akad. Nauk SSSR, 1976, 231, 1021. [all data]

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

KISER, DILLARD, et al., 2009
KISER, ROBERT W.; DILLARD, JOHN G.; DUGGER, DONALD L., Mass Spectrometry of Inorganic Halides, 2009, 153-180, https://doi.org/10.1021/ba-1968-0072.ch012 . [all data]

Diogo, Minas da Piedade, et al., 2001
Diogo, Hermínio P.; Minas da Piedade, Manuel E.; Gonçalves, Jorge M.; Monte, Manuel J.S.; Ribeiro da Silva, Manuel A.V., Enthalpies of Sublimation of M(η5-C5H5)2Cl2 (M = Ti, Zr, Hf, V, Nb, W) Complexes, Eur. J. Inorg. Chem., 2001, 2001, 1, 257-262, https://doi.org/10.1002/1099-0682(20011)2001:1<257::AID-EJIC257>3.0.CO;2-2 . [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]

Balducci, Bardi, et al., 1977
Balducci, G.; Bardi, G.; de Maria, G.; Gigli, R., VII All-Union Calorimetry Conference, Moscow, 1977. [all data]

Dillard and Kiser, 1969
Dillard, J.G.; Kiser, R.W., The formation of gaseous ions from dicyclopentadienyltitanium dichloride and dicyclopentadienylzirconium dichloride upon electron impact, J. Organometal. Chem., 1969, 16, 265. [all data]

Jeevan, Mathews, et al., 2008
Jeevan, T.S. Arul; Mathews, Tom; Raghunathan, V.S.; Nagaraja, K.S., Vapor pressure of tetrakis(1,1,1-trifluro-5,6-dimethylheptanedionato)zirconium(IV) and dichlorobis(η5-cyclopentadienyl)zirconium(IV) by TG-based transpiration technique, Thermochimica Acta, 2008, 478, 1-2, 41-44, https://doi.org/10.1016/j.tca.2008.08.010 . [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]

Cauletti, Clark, et al., 1980
Cauletti, C.; Clark, J.P.; Green, J.C.; Jackson, S.E.; Fragala, I.L.; Ciliberto, E.; Coleman, A.W., Photoelectron spectra of bis-cyclopentadienyl metal dihalides, J. Electron Spectrosc. Relat. Phenom., 1980, 18, 61. [all data]

Condorelli, Fragala, et al., 1975
Condorelli, G.; Fragala, I.; Centineo, A.; Tondello, E., The electronic structure and photoelectron spectra of dichlorodi-π-cyclopentadienyl- titanium(IV), -zirconium(IV) and- hafnium(IV), J. Organomet. Chem., 1975, 87, 311. [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