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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Other data available:
- Condensed phase thermochemistry data
- Phase change data
Data at other public NIST sites:
- Gas Phase Kinetics Database
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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	-739.6 ± 9.4	kJ/mol	Review	Martinho Simões	The enthalpy of formation relies on -911.6 ± 5.0 kJ/mol for the enthalpy of formation of Mn(CO)5(I)(cr)

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°	284.5 ± 4.2	kJ/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 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; MS
Δ_rH°	269.7	kJ/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), 90.8 kJ/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 178.9 kJ/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°	245. ± 17.	kJ/mol	PIMS	Martinho Simões and Beauchamp, 1990	The reaction enthalpy was derived from the appearance energy of Mn(CO)5(+), 993.8 ± 9.6 kJ/mol, using Mn(CO)5(H) as the neutral precursor, together with the adiabatic ionization energy of Mn(CO)5 radical, 749. ± 14. kJ/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°	36.4 ± 1.3	kJ/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°	-108. ± 8.	kJ/mol	RSC	Connor, Zafarani-Moattar, et al., 1982	The reaction enthalpy relies on -25. ± 5. kJ/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°	1301. ± 17.	kJ/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)	835.5	kJ/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	803.0	kJ/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°	1301. ± 17.	kJ/mol	IMRB	Miller, Kawamura, et al., 1990	gas phase; Between CCl3CO2H and HI; B

References

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Notes

Martinho Simões
Martinho Simões, J.A., Private communication (see http://webbook.nist.gov/chemistry/om/). [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_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions
Δ_rS°	Entropy of reaction at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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