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Reaction 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

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

C7H6FeO2 (solution) = C7H5FeO2 (solution) + Hydrogen atom (solution)

By formula: C7H6FeO2 (solution) = C7H5FeO2 (solution) + H (solution)

Quantity Value Units Method Reference Comment
Deltar238.9 ± 4.2kJ/molEChemParker, Handoo, et al., 1991solvent: Acetonitrile; Please also see Tilset and Parker, 1989. The reaction enthalpy was obtained from the pKa of the hydride complex (MH), 19.4, and from the oxidation potential of the anion (M-), Fe(Cp)(CO)2(-), by using the equation: «DELTA»Hrxn [kJ/mol] = 5.71pKa(MH) + 96.485(Eo)ox(M-) + C. C is a constant that was calculated as 248.9 kJ/mol Parker, Handoo, et al., 1991, by adjusting the previous equation to the calorimetrically derived values for the reactions Cr(Cp)(CO)3(H)(solution) = Cr(Cp)(CO)3(solution) + H(solution), 257.3 ± 4.2 kJ/mol, and Cr(Cp)(CO)2(PPh3)(H)(solution) = Cr(Cp)(CO)2(PPh3)(solution) + H(solution), 250.2 ± 4.2 kJ/mol Kiss, Zhang, et al., 1990. C depends on the solvent and on the reference electrode. The value given implies that the electrode potentials are referenced to ferrocene/ferricinium electrode

C14H10Fe2O4 (solution) = 2C7H5FeO2 (solution)

By formula: C14H10Fe2O4 (solution) = 2C7H5FeO2 (solution)

Quantity Value Units Method Reference Comment
Deltar>98.4kJ/molES/EChemPugh and Meyer, 1988solvent: Acetonitrile; The lower limit is the reaction Gibbs energy
Deltar96.kJ/molKinSCutler and Rosenblum, 1976solvent: Benzene; The reaction enthalpy was derived from the activation enthalpy of the disproportionation reaction [Fe(Cp)(C5H4COMe)(CO)2]2(solution) = 0.5[Fe(Cp)(CO)2]2(solution) + 0.5[Fe(C5H5COMe)(CO)2]2(solution), 113. ± 11. kJ/mol, whose rate-determining step corresponds to Fe-Fe cleavage after isomerization of the complex with two bridging carbonyls to a "linear" (no bridging carbonyls) structure Cutler and Rosenblum, 1976. The enthalpy of this isomerization was estimated as 17. kJ/mol Cutler and Rosenblum, 1976


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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Parker, Handoo, et al., 1991
Parker, V.D.; Handoo, K.L.; Roness, F.; Tilset, M., J. Am. Chem. Soc., 1991, 113, 7493. [all data]

Tilset and Parker, 1989
Tilset, M.; Parker, V.D., J. Am. Chem. Soc., 1989, 111, 6711; ibid. 1990. [all data]

Kiss, Zhang, et al., 1990
Kiss, G.; Zhang, K.; Mukerjee, S.L.; Hoff, C.; Roper, G.C., J. Am. Chem. Soc., 1990, 112, 5657. [all data]

Pugh and Meyer, 1988
Pugh, J.R.; Meyer, T.J., J. Am. Chem. Soc., 1988, 110, 8245. [all data]

Cutler and Rosenblum, 1976
Cutler, A.R.; Rosenblum, M., J. Organometal. Chem., 1976, 120, 87. [all data]


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