chromium dioxide
- Formula: CrO2
- Molecular weight: 83.9949
- IUPAC Standard InChI: InChI=1S/Cr.2O/q+4;2*-2
- IUPAC Standard InChIKey: IAQWMWUKBQPOIY-UHFFFAOYSA-N
- CAS Registry Number: 12018-01-8
- Chemical structure:
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, NIST Free Links, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -75.31 | kJ/mol | Review | Chase, 1998 | Data last reviewed in December, 1973 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 269.24 | J/mol*K | Review | Chase, 1998 | Data last reviewed in December, 1973 |
Gas Phase Heat Capacity (Shomate Equation)
Cp° = A + B*t + C*t2 + D*t3 +
E/t2
H° − H°298.15= A*t + B*t2/2 +
C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 −
E/(2*t2) + G
Cp = heat capacity (J/mol*K)
H° = standard enthalpy (kJ/mol)
S° = standard entropy (J/mol*K)
t = temperature (K) / 1000.
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| Temperature (K) | 298. - 1100. | 1100. - 6000. |
|---|---|---|
| A | 27.97560 | 57.85928 |
| B | 70.09204 | 0.190282 |
| C | -62.57674 | -0.038347 |
| D | 19.98098 | 0.002643 |
| E | -0.041121 | -2.578022 |
| F | -86.39416 | -99.71476 |
| G | 284.5681 | 328.5921 |
| H | -75.31200 | -75.31200 |
| Reference | Chase, 1998 | Chase, 1998 |
| Comment | Data last reviewed in December, 1973 | Data last reviewed in December, 1973 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Vibrational and/or electronic energy levels, NIST Free Links, 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:
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess
View reactions leading to CrO2+ (ion structure unspecified)
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 2.430 ± 0.020 | LPES | Gutsev, Jena, et al., 2001 | B |
| 2.4130 ± 0.0080 | LPES | Wenthold, Jonas, et al., 1997 | B |
| 2.30 ± 0.70 | EIAE | Flesch, White, et al., 1969 | From CrO2F2; B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.3 ± 0.5 | EI | Grimley, Burns, et al., 1961 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CrO+ | 13.5 | O | EI | Grimley, Burns, et al., 1961 | RDSH |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, NIST Free Links, 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: Marilyn E. Jacox
State: B
| Energy (cm-1) |
Med. | Transition | λmin (nm) |
λmax (nm) |
References | ||
|---|---|---|---|---|---|---|---|
| Txx = 14680 ± 430 | gas | Gutsev, Jena, et al., 2001, 2 | |||||
State: A
| Energy (cm-1) |
Med. | Transition | λmin (nm) |
λmax (nm) |
References | ||
|---|---|---|---|---|---|---|---|
| Txx = 7910 ± 430 | gas | Gutsev, Jena, et al., 2001, 2 | |||||
State: X
| Vib. sym. |
No. | Approximate type of mode |
cm-1 | Med. | Method | References | |
|---|---|---|---|---|---|---|---|
| a1 | 1 | Sym. stretch | 895 ± 20 | gas | PE | Wenthold, Jonas, et al., 1997 Gutsev, Jena, et al., 2001, 2 | |
| 1 | Sym. stretch | 920.8 | Ne | IR | Zhou and Andrews, 1999 | ||
| 1 | Sym. stretch | 914.4 | Ar | IR | Chertihin, Bare, et al., 1997 Souter and Andrews, 1997 | ||
| 2 | Bend | 220 ± 20 | gas | PE | Wenthold, Jonas, et al., 1997 Gutsev, Jena, et al., 2001, 2 | ||
| b2 | 3 | Asym. stretch | 974.9 | Ne | IR | Zhou and Andrews, 1999 | |
| 3 | Asym. stretch | 965.4 | Ar | IR | Darling, Garton-Sprenger, et al., 1974 Poliakoff, Smith, et al., 1982 Almond, Downs, et al., 1985 Almond and Downs, 1988 Almond and Hahne, 1988 Chertihin, Bare, et al., 1997 Souter and Andrews, 1997 | ||
Additional references: Jacox, 1998, page 175; Jacox, 2003, page 104
Notes
| xx | Energy separation between the band maxima of both the excited state and the ground state of a molecular cation, derived from a photoelectron spectrum. |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, NIST Free Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chase, 1998
Chase, M.W., Jr.,
NIST-JANAF Themochemical Tables, Fourth Edition,
J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]
Gutsev, Jena, et al., 2001
Gutsev, G.L.; Jena, P.; Zhai, H.J.; Wang, L.S.,
Electronic structure of chromium oxides, CrOn- and CrOn (n=1-5) from photoelectron spectroscopy and density functional theory calculations,
J. Chem. Phys., 2001, 115, 17, 7935-7944, https://doi.org/10.1063/1.1405438
. [all data]
Wenthold, Jonas, et al., 1997
Wenthold, P.G.; Jonas, K.-L.; Lineberger, W.C.,
Ultraviolet Photoelectron Spectroscopy of the Chromium Dioxide Negative Ion,
J. Chem. Phys., 1997, 106, 23, 9961, https://doi.org/10.1063/1.473840
. [all data]
Flesch, White, et al., 1969
Flesch, G.D.; White, R.M.; Svec, H.J.,
The Positive and Negative Ion Mass Spectra of Chromyl Chloride and Chromyl Fluoride,
Int. J. Mass Spectrom. Ion Phys., 1969, 3, 5, 239, https://doi.org/10.1016/0020-7381(69)80079-3
. [all data]
Grimley, Burns, et al., 1961
Grimley, R.T.; Burns, R.P.; Inghram, M.G.,
Thermodynamics of the vaporization of Cr2O3: dissociation energies of CrO, CrO2, and CrO3,
J. Chem. Phys., 1961, 34, 664. [all data]
Gutsev, Jena, et al., 2001, 2
Gutsev, G.L.; Jena, P.; Zhai, H.-J.; Wang, L.-S.,
Electronic structure of chromium oxides, CrO[sub n][sup -] and CrO[sub n] (n=1--5) from photoelectron spectroscopy and density functional theory calculations,
J. Chem. Phys., 2001, 115, 17, 7935, https://doi.org/10.1063/1.1405438
. [all data]
Zhou and Andrews, 1999
Zhou, M.; Andrews, L.,
Infrared spectra and density functional calculations of the CrO[sub 2][sup -], MoO[sub 2][sup -], and WO[sub 2][sup -] molecular anions in solid neon,
J. Chem. Phys., 1999, 111, 9, 4230, https://doi.org/10.1063/1.479721
. [all data]
Chertihin, Bare, et al., 1997
Chertihin, G.V.; Bare, W.D.; Andrews, L.,
Reactions of laser-ablated chromium atoms with dioxygen. Infrared spectra of CrO, OCrO, CrOO, CrO[sub 3], Cr(OO)[sub 2], Cr[sub 2]O[sub 2], Cr[sub 2]O[sub 3] and Cr[sub 2]O[sub 4] in solid argon,
J. Chem. Phys., 1997, 107, 8, 2798, https://doi.org/10.1063/1.474637
. [all data]
Souter and Andrews, 1997
Souter, P.F.; Andrews, L.,
A Spectroscopic and Theoretical Study of the Reactions of Group 6 Metal Atoms with Carbon Dioxide,
J. Am. Chem. Soc., 1997, 119, 31, 7350, https://doi.org/10.1021/ja971038n
. [all data]
Darling, Garton-Sprenger, et al., 1974
Darling, J.H.; Garton-Sprenger, M.B.; Ogden, J.S.,
Matrix isolation studies on reactions of metal atoms. The characterisation of Cu(O2)2 and Cr(O2)2,
Sympos. Faraday Soc., 1974, 8, 75, https://doi.org/10.1039/fs9730800075
. [all data]
Poliakoff, Smith, et al., 1982
Poliakoff, M.; Smith, K.P.; Turner, J.J.; Wilkinson, A.J.,
J. Chem. Soc., 1982, Dalton Trans. 651. [all data]
Almond, Downs, et al., 1985
Almond, M.J.; Downs, A.J.; Perutz, R.N.,
Matrix photooxidation of the metal carbonyls M(CO)6 (M = Cr, W) by the isoelectronic molecules carbon dioxide and nitrous oxide,
Inorg. Chem., 1985, 24, 3, 275, https://doi.org/10.1021/ic00197a007
. [all data]
Almond and Downs, 1988
Almond, M.J.; Downs, A.J.,
J. Chem. Soc., 1988, Dalton Trans. 809. [all data]
Almond and Hahne, 1988
Almond, M.J.; Hahne, M.,
J. Chem. Soc., 1988, Dalton Trans. 2255. [all data]
Jacox, 1998
Jacox, M.E.,
Vibrational and electronic energy levels of polyatomic transient molecules: supplement A,
J. Phys. Chem. Ref. Data, 1998, 27, 2, 115-393, https://doi.org/10.1063/1.556017
. [all data]
Jacox, 2003
Jacox, M.E.,
Vibrational and electronic energy levels of polyatomic transient molecules: supplement B,
J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, NIST Free Links, References
- Symbols used in this document:
AE Appearance energy EA Electron affinity S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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