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Titanocene dichloride


Gas phase thermochemistry data

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

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
Deltafgas-264.8 ± 8.0kJ/molReviewMartinho SimõesSelected data.
Deltafgas-542. ± 21.kJ/molReviewMartinho Simões 
Deltafgas-564. ± 21.kJ/molReviewMartinho Simões 

Condensed phase thermochemistry data

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

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
Deltafsolid-383.6 ± 7.7kJ/molReviewMartinho SimõesSelected data.
Deltafsolid-639. ± 21.kJ/molReviewMartinho Simões 
Deltafsolid-661. ± 21.kJ/molReviewMartinho Simões 
Quantity Value Units Method Reference Comment
Deltacsolid-5715. ± 21.kJ/molCC-SBDillard and Kiser, 1969The combustion conditions and reaction are ill-defined in Dillard and Kiser, 1969. The composition of the hydrochloric acid solution, HCl,74H2O, was assigned on the basis of the auxiliary data used by authors and their literature references.
Deltacsolid-5849. ± 21.kJ/molCC-SBDillard and Kiser, 1969The combustion conditions and reaction are ill-defined in Dillard and Kiser, 1969. The composition of the hydrochloric acid solution, HCl,74H2O, was assigned on the basis of the auxiliary data used by authors and their literature references.
Deltacsolid-5971.4 ± 7.5kJ/molCC-SBTel' noi, Rabinovich, et al., 1967Please also see Pedley and Rylance, 1977 and 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
Deltasub110. ± 20.kJ/molAVGN/AAverage of 6 values; Individual data points

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
124.4475.5AStephenson and Malanowski, 1987Based on data from 418. - 533. K.; AC

Reaction thermochemistry data

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

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

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C10H10I2Ti (solution) + Titanocene dichloride (solution) = 2C10H10ClITi (solution)

By formula: C10H10I2Ti (solution) + C10H10Cl2Ti (solution) = 2C10H10ClITi (solution)

Quantity Value Units Method Reference Comment
Deltar-3.4kJ/molEqSBruce and Tyler, 1985solvent: Perdeuterated benzene; The reaction enthalpy relies on a single value for the equilibrium constant. It assumes a negligible reaction entropy

C30H28Fe2Ti (cr) + 2(Hydrogen chloride bullet 4.40Water) (solution) = 2Ferrocene (cr) + Titanocene dichloride (cr)

By formula: C30H28Fe2Ti (cr) + 2(HCl bullet 4.40H2O) (solution) = 2C10H10Fe (cr) + C10H10Cl2Ti (cr)

Quantity Value Units Method Reference Comment
Deltar-253.5 ± 4.5kJ/molRSCDias, Salema, et al., 1982Please also see Calhorda, Dias, et al., 1987.

C22H20O2Ti (cr) + 2(Hydrogen chloride bullet 5.55Water) (solution) = 2Phenol (cr) + Titanocene dichloride (cr)

By formula: C22H20O2Ti (cr) + 2(HCl bullet 5.55H2O) (solution) = 2C6H6O (cr) + C10H10Cl2Ti (cr)

Quantity Value Units Method Reference Comment
Deltar-5.8 ± 2.5kJ/molRSCDias, Salema, et al., 1981Please also see Calhorda, Carrondo, et al., 1986.

C14H10Cl6O4Ti (cr) + 2(Hydrogen chloride bullet 4.40Water) (solution) = Titanocene dichloride (cr) + 2Trichloroacetic Acid (cr)

By formula: C14H10Cl6O4Ti (cr) + 2(HCl bullet 4.40H2O) (solution) = C10H10Cl2Ti (cr) + 2C2HCl3O2 (cr)

Quantity Value Units Method Reference Comment
Deltar13.4 ± 2.6kJ/molRSCDias, Salema, et al., 1984Please also see Calhorda, Carrondo, et al., 1986.

C10H10N6Ti (cr) + 2(Hydrogen chloride bullet 4.18Water) (solution) = Titanocene dichloride (cr) + 2Hydrogen azide (g)

By formula: C10H10N6Ti (cr) + 2(HCl bullet 4.18H2O) (solution) = C10H10Cl2Ti (cr) + 2HN3 (g)

Quantity Value Units Method Reference Comment
Deltar75.7 ± 5.8kJ/molRSCCalhorda, Gomes da Costa, et al., 1982Please also see Dias, Dias, et al., 1987.

C14H10F6O4Ti (cr) + 2(Hydrogen chloride bullet 4.40Water) (solution) = Titanocene dichloride (cr) + 2Trifluoroacetic acid (l)

By formula: C14H10F6O4Ti (cr) + 2(HCl bullet 4.40H2O) (solution) = C10H10Cl2Ti (cr) + 2C2HF3O2 (l)

Quantity Value Units Method Reference Comment
Deltar37.8 ± 2.3kJ/molRSCCalado, Dias, et al., 1981Please also see Calhorda, Carrondo, et al., 1986.

Titanium, bis(η5-2,4-cyclopentadien-1-yl)dimethyl- (cr) + 2(Hydrogen chloride bullet 5.55Water) (solution) = Titanocene dichloride (cr) + 2Methane (g)

By formula: C12H16Ti (cr) + 2(HCl bullet 5.55H2O) (solution) = C10H10Cl2Ti (cr) + 2CH4 (g)

Quantity Value Units Method Reference Comment
Deltar-192.0 ± 5.9kJ/molRSCCalhorda, Dias, et al., 1987 

C11H13ClTi (cr) + (Hydrogen chloride bullet 4.40Water) (solution) = Titanocene dichloride (cr) + Methane (g)

By formula: C11H13ClTi (cr) + (HCl bullet 4.40H2O) (solution) = C10H10Cl2Ti (cr) + CH4 (g)

Quantity Value Units Method Reference Comment
Deltar-68.9 ± 3.1kJ/molRSCCalhorda, Dias, et al., 1987 

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), 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:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
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
8.98 ± 0.16EIDillard and Kiser, 1969RDSH
8.50PEBohm, 1982Vertical value; LBLHLM
8.5 ± 0.1PECauletti, Clark, et al., 1980Vertical value; LLK
8.46 ± 0.05PECondorelli, Fragala, et al., 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H3+18.0 ± 0.5?EIDillard and Kiser, 1969RDSH
C3H3ClTi+~19.5?EIDillard and Kiser, 1969RDSH
C5H5+13.0 ± 0.4?EIDillard and Kiser, 1969RDSH
C5H5ClTi+16.3 ± 0.3?EIDillard and Kiser, 1969RDSH
C5H5Cl2Ti+11.8 ± 0.2?EIDillard and Kiser, 1969RDSH
C10H10ClTi+10.8 ± 0.3ClEIDillard and Kiser, 1969RDSH
TiCl+21.6 ± 0.4?EIDillard and Kiser, 1969RDSH
TiCl2+19.7 ± 0.4?EIDillard and Kiser, 1969RDSH

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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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 D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY
NIST MS number 64058

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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]

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]

Tel' noi, Rabinovich, et al., 1967
Tel' noi, V.I.; Rabinovich, I.B.; Tikhonov, V.D.; Latyaeva, V.N.; Vyshmskaya, L.I.; Razuvaev, G.A., Dokl. Akad. Nauk SSSR, 1967, 174, 1374. [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]

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]

Bruce and Tyler, 1985
Bruce, M.R.M.; Tyler, D.R., Organometallics, 1985, 4, 528. [all data]

Dias, Salema, et al., 1982
Dias, A.R.; Salema, M.S.; Martinho Simões, J.A., Organometallics, 1982, 1, 971. [all data]

Calhorda, Dias, et al., 1987
Calhorda, M.J.; Dias, A.R.; Minas da Piedade M.E.; Salema, M.S.; Martinho Simões J.A., Organometallics, 1987, 6, 734. [all data]

Dias, Salema, et al., 1981
Dias, A.R.; Salema, M.S.; Martinho Simões, J.A., J. Organometal. Chem., 1981, 222, 69. [all data]

Calhorda, Carrondo, et al., 1986
Calhorda, M.J.; Carrondo, M.A.A.F.C.T.; Dias, A.R.; Domingos, A.M.T.S.; Martinho Simões, J.A.; Teixeira, C., Organometallics, 1986, 5, 660. [all data]

Dias, Salema, et al., 1984
Dias, A.R.; Salema, M.S.; Martinho Simões, J.A., Rev. Port. Quím., 1984, 26, 227. [all data]

Calhorda, Gomes da Costa, et al., 1982
Calhorda, M.J.; Gomes da Costa, R.; Dias, A.R.; Martinho Simões, J.A., J. Chem. Soc., Dalton Trans., 1982, 2327.. [all data]

Dias, Dias, et al., 1987
Dias, A.R.; Dias, P.B.; Diogo, H.P.; Galvão, A.M.; Minas da Piedade, M.E.; Martinho Simões, J.A., Organometallics, 1987, 6, 1427. [all data]

Calado, Dias, et al., 1981
Calado, J.C.G.; Dias, A.R.; Salema, M.S.; Martinho Simões, J.A., J. Chem. Soc., Dalton Trans., 1981, 1174.. [all data]

Bohm, 1982
Bohm, M.C., The photoelectron spectra of bis(cyclopentadienyl)titanium derivatives - a green's function approach, Inorg. Chim. Acta, 1982, 62, 171. [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-«pi»-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, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), References