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 ion energetics data

Go To: Top, Vibrational and/or electronic energy levels, References, Notes

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 ion energetics data, References, Notes

Data compiled by: Marilyn E. Jacox

State: B

Energy (cm^-1)	Med.	References


T_xx = 14680 ± 430	gas	Gutsev, Jena, et al., 2001, 2

State: A

Energy (cm^-1)	Med.	References


T_xx = 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

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 ion energetics data, Vibrational and/or electronic energy levels, Notes

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 ion energetics data, Vibrational and/or electronic energy levels, References

Symbols used in this document:

AE Appearance energy

EA Electron affinity
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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