Hydromanganese pentacarbonyl

Formula: C₅HMnO₅
Molecular weight: 195.9965
IUPAC Standard InChI: InChI=1S/5CO.Mn.H/c5*1-2;;
IUPAC Standard InChIKey: SKOPWNLHPUYPLV-UHFFFAOYSA-N
CAS Registry Number: 16972-33-1
Chemical structure:
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Gas phase thermochemistry data

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Data compiled by: José A. Martinho Simões

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-176.8 ± 2.2	kcal/mol	Review	Martinho Simões	The enthalpy of formation relies on -217.9 ± 1.2 kcal/mol for the enthalpy of formation of Mn(CO)5(I)(cr)

Condensed phase thermochemistry data

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Data compiled by: José A. Martinho Simões

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_liquid	-185.8 ± 2.2	kcal/mol	Review	Martinho Simões	The enthalpy of formation relies on -217.9 ± 1.2 kcal/mol for the enthalpy of formation of Mn(CO)5(I)(cr)

Phase change data

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Data compiled by: José A. Martinho Simões

Quantity	Value	Units	Method	Reference	Comment
Δ_vapH°	9.0 ± 0.2	kcal/mol	RSC	Hieber and Wagner, 1958

Reaction thermochemistry data

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Data compiled as indicated in comments:
MS - José A. Martinho Simões
B - John E. Bartmess

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Individual Reactions

Hydromanganese pentacarbonyl (solution) = (solution) + C₅MnO₅ (solution)

By formula: C₅HMnO₅ (solution) = H (solution) + C₅MnO₅ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	68.0 ± 1.0	kcal/mol	EChem	Parker, Handoo, et al., 1991	solvent: Acetonitrile; Please also see Tilset and Parker, 1989. The reaction enthalpy was obtained from the pKa of the hydride complex (MH), 14.1, and from the oxidation potential of the anion (M-), Mn(CO)5(-), by using the equation: ΔH_rxn [kJ/mol] = 5.71pKa(MH) + 96.485(Eo)ox(M-) + C. C is a constant that was calculated as 59.49 kcal/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), 61.5 ± 1.0 kcal/mol, and Cr(Cp)(CO)2(PPh3)(H)(solution) = Cr(Cp)(CO)2(PPh3)(solution) + H(solution), 59.8 ± 1.0 kcal/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; MS
Δ_rH°	64.46	kcal/mol	KinS	Billmers, Griffith, et al., 1986	solvent: Benzene; Please also see Sweany, Butler S.C., et al., 1981. The reaction enthalpy was derived according to the following procedure: the activation energy for the reaction 9,10-Me2C14H8(solution) + 2Mn(CO)5(H)(solution) = 9,10-Me2C14H10(solution) + Mn2(CO)10(solution), 21.7 kcal/mol, was reported in Sweany, Butler S.C., et al., 1981. The rate-limiting step of this reaction is the abstraction of hydrogen from Mn(CO)5(H), producing Mn(CO)5 and 9,10-Me2C14H9 radicals. Therefore, the activation energy is approximately equal to the difference between the enthalpies of the reactions Mn(CO)5(H)(solution) = Mn(CO)5(solution) + H(solution) and 9,10-Me2C14H9(solution) = 9,10-Me2C14H8(solution). The latter was taken as 42.76 kcal/mol Billmers, Griffith, et al., 1986; MS

Hydromanganese pentacarbonyl (g) = (g) + C₅MnO₅ (g)

By formula: C₅HMnO₅ (g) = H (g) + C₅MnO₅ (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	58.6 ± 4.1	kcal/mol	PIMS	Martinho Simões and Beauchamp, 1990	The reaction enthalpy was derived from the appearance energy of Mn(CO)5(+), 237.5 ± 2.3 kcal/mol, using Mn(CO)5(H) as the neutral precursor, together with the adiabatic ionization energy of Mn(CO)5 radical, 179. ± 3.3 kcal/mol Martinho Simões and Beauchamp, 1990; MS

(solution) + (solution) = 2 Hydromanganese pentacarbonyl (solution)

By formula: C₁₀Mn₂O₁₀ (solution) + H₂ (solution) = 2C₅HMnO₅ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	8.70 ± 0.31	kcal/mol	EqS	Klingler R.J. and Rathke, 1992	solvent: Supercritical carbon dioxide; Temperature range: 373-463 K; MS

Hydromanganese pentacarbonyl (l) + (cr) = (g) + (cr)

By formula: C₅HMnO₅ (l) + I₂ (cr) = HI (g) + C₅IMnO₅ (cr)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-26. ± 2.	kcal/mol	RSC	Connor, Zafarani-Moattar, et al., 1982	The reaction enthalpy relies on -6. ± 1. kcal/mol for the enthalpy of solution of HI(g) in benzene Connor, Zafarani-Moattar, et al., 1982.; MS

C₅MnO₅^- + = Hydromanganese pentacarbonyl

By formula: C₅MnO₅^- + H⁺ = C₅HMnO₅

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	311.0 ± 4.0	kcal/mol	IMRB	Miller, Kawamura, et al., 1990	gas phase; Between CCl3CO2H and HI; B

Gas phase ion energetics data

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Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity	Value	Units	Method	Reference	Comment
Proton affinity (review)	199.7	kcal/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	191.9	kcal/mol	N/A	Hunter and Lias, 1998	HL

Ionization energy determinations

IE (eV)	Method	Reference	Comment
8.5 ± 0.1	EI	Saalfeld, McDowell, et al., 1973	LLK
8.85	PE	Head, Nixon, et al., 1975	Vertical value; LLK
8.85	PE	Hall, 1975	Vertical value; LLK
9.00	PE	Evans, Green, et al., 1969	Vertical value; RDSH

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
CHMnO⁺	12.7	4CO	EI	Saalfeld, McDowell, et al., 1973	LLK
C₂HMnO₂⁺	10.3	3CO	EI	Saalfeld, McDowell, et al., 1973	LLK
C₂MnO₂⁺	13.7	?	EI	Saalfeld, McDowell, et al., 1973	LLK
C₃HMnO₃⁺	9.9	2CO	EI	Saalfeld, McDowell, et al., 1973	LLK
C₃MnO₃⁺	13.2	?	EI	Saalfeld, McDowell, et al., 1973	LLK
C₄HMnO₄⁺	8.7	CO	EI	Saalfeld, McDowell, et al., 1973	LLK
C₄MnO₄⁺	11.2	?	EI	Saalfeld, McDowell, et al., 1973	LLK
C₅MnO₅⁺	10.3 ± 0.1	H	EI	Stevens, 1981	LLK
HMn⁺	13.8	5CO	EI	Saalfeld, McDowell, et al., 1973	LLK
Mn⁺	17.3	?	EI	Saalfeld, McDowell, et al., 1973	LLK

De-protonation reactions

C₅MnO₅^- + = Hydromanganese pentacarbonyl

By formula: C₅MnO₅^- + H⁺ = C₅HMnO₅

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	311.0 ± 4.0	kcal/mol	IMRB	Miller, Kawamura, et al., 1990	gas phase; Between CCl3CO2H and HI; B

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, NIST Free Links, Notes

Martinho Simões
Martinho Simões, J.A., Private communication (see http://webbook.nist.gov/chemistry/om/). [all data]

Hieber and Wagner, 1958
Hieber, W.; Wagner, G., Z. Naturforsch., B: Anorg. Chem., Org. Chem., Biochem., Biophys., Biol., 1958, 13, 339. [all data]

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]

Billmers, Griffith, et al., 1986
Billmers, R.; Griffith, L.L.; Stein, S.E., J. Phys. Chem., 1986, 90, 517. [all data]

Sweany, Butler S.C., et al., 1981
Sweany, R.; Butler S.C.; Halpern, J., J. Organometal. Chem., 1981, 213, 487. [all data]

Martinho Simões and Beauchamp, 1990
Martinho Simões, J.A.; Beauchamp, J.L., Chem. Rev., 1990, 90, 629. [all data]

Klingler R.J. and Rathke, 1992
Klingler R.J.; Rathke, J.W., Inorg. Chem., 1992, 31, 804. [all data]

Connor, Zafarani-Moattar, et al., 1982
Connor, J.A.; Zafarani-Moattar, M.T.; Bickerton, J.; El-Saied, N.I.; Suradi, S.; Carson, R.; Al Takkhin, G.; Skinner, H.A., Organomet., 1982, 1, 1166. [all data]

Miller, Kawamura, et al., 1990
Miller, A.E.S.; Kawamura, A.R.; Miller, T.M., Effects of Metal and Ligand Substitutions on Gas-Phase Acidities of Transition-Metal Hydrides, J. Am. Chem. Soc., 1990, 112, 1, 457, https://doi.org/10.1021/ja00157a075 . [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]

Saalfeld, McDowell, et al., 1973
Saalfeld, F.E.; McDowell, M.V.; DeCorpo, J.J.; Berry, A.D.; MacDiarmid, A.G., Mass spectral studies of some manganese carbonyls, Inorg. Chem., 1973, 12, 48. [all data]

Head, Nixon, et al., 1975
Head, R.A.; Nixon, J.F.; Sharp, G.J.; Clark, R.J., Photoelectron spectroscopic study of metal trifluorophosphine and hydridotrifluorophosphine complexes, J. Chem. Soc. Dalton Trans., 1975, 2054. [all data]

Hall, 1975
Hall, M.B., The use of spin-orbit coupling in the interpretation of photoelectron spectra. I. Application to substituted rhenium pentacarbonyls, J. Am. Chem. Soc., 1975, 97, 2057. [all data]

Evans, Green, et al., 1969
Evans, S.; Green, J.C.; Green, M.L.H.; Orchard, A.F.; Turner, D.W., Study of the bonding in pentacarbonylmanganese derivatives by photoelectron spectroscopy, Faraday Discuss. Chem. Soc., 1969, 47, 112. [all data]

Stevens, 1981
Stevens, A.E., [Title unavailable], Ph.D. Thesis, California Institute of Technology, 1981. [all data]

Notes

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Symbols used in this document:

AE	Appearance energy
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_fH°_liquid	Enthalpy of formation of liquid at standard conditions
Δ_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions
Δ_rS°	Entropy of reaction at standard conditions
Δ_vapH°	Enthalpy of vaporization at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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