Titanium dioxide (anatase)
- Formula: O2Ti
- Molecular weight: 79.866
- IUPAC Standard InChIKey: GWEVSGVZZGPLCZ-UHFFFAOYSA-N
- CAS Registry Number: 13463-67-7
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Titanium dioxide (rutile); titanium dioxide
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Gas phase ion energetics data
Go To: Top, IR Spectrum, Vibrational and/or electronic energy levels, 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:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.5 ± 0.5 | EI | Balducci, Gigli, et al., 1985 | LBLHLM |
9. ± 0.5 | EI | Balducci, Gigli, et al., 1985, 2 | LBLHLM |
10.4 ± 1.0 | EI | Banon, Chatillon, et al., 1982 | LBLHLM |
9.5 ± 0.1 | EI | Hildenbrand, 1976 | LLK |
10.2 ± 0.2 | EI | Rauh and Ackermann, 1974 | LLK |
11.56 ± 0.14 | EI | Wu and Wahlbeck, 1972 | LLK |
8.5 ± 0.5 | EI | Balducci, De Maria, et al., 1972 | LLK |
9. ± 0.2 | EI | Mesnard, Uzan, et al., 1966 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
OTi+ | 13.7 ± 0.5 | O | EI | Banon, Chatillon, et al., 1982 | LBLHLM |
TiO+ | 8. ± 0.5 | O | EI | Mesnard, Uzan, et al., 1966 | RDSH |
Ti+ | 14.6 ± 0.5 | O2 | EI | Banon, Chatillon, et al., 1982 | LBLHLM |
Ti+ | 20. ± 0.2 | ? | EI | Mesnard, Uzan, et al., 1966 | RDSH |
IR Spectrum
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References, Notes
Data compiled by: Coblentz Society, Inc.
- SOLID (0.3 mg / 300 mg CsI DISC); BECKMAN IR-12 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS)
4, 4 cm-1 resolution
Vibrational and/or electronic energy levels
Go To: Top, Gas phase ion energetics data, IR Spectrum, 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: A
Energy (cm-1) |
Med. | Transition | λmin (nm) |
λmax (nm) |
References | ||
---|---|---|---|---|---|---|---|
To = 17593 ± 5 | gas | A-X | 530 | 571 | Wu and Wang, 1997 | ||
Wang, Steimle, et al., 2009 | |||||||
Zhuang, Le, et al., 2010 | |||||||
To = 19084 ± 5 | Ne | A-X | 405 | 524 | McIntyre, Thompson, et al., 1971 | ||
Garkusha, Nagy, et al., 2008 | |||||||
Vib. sym. |
No. | Approximate type of mode |
cm-1 | Med. | Method | References | |
---|---|---|---|---|---|---|---|
a1 | 1 | Sym. stretch | 874 ± 5 | gas | MPI | Zhuang, Le, et al., 2010 | |
1 | Sym. stretch | 850 | T | Ne | AB | Garkusha, Nagy, et al., 2008 | |
2 | Bend | 185 ± 5 | gas | MPI | Zhuang, Le, et al., 2010 | ||
2 | Bend | 180 | T | Ne | AB | Garkusha, Nagy, et al., 2008 | |
b2 | 3 | Asym. stretch | 324 | H | gas | MPI | Zhuang, Le, et al., 2010 |
State: a
Energy (cm-1) |
Med. | Transition | λmin (nm) |
λmax (nm) |
References | ||
---|---|---|---|---|---|---|---|
To = 15800 ± 800 | gas | Wu and Wang, 1997 | |||||
To = 15924 ± 5 | Ne | a-X | 509 | 628 | Garkusha, Nagy, et al., 2008 | ||
Vib. sym. |
No. | Approximate type of mode |
cm-1 | Med. | Method | References | |
---|---|---|---|---|---|---|---|
Σg+ | 1 | Sym. stretch | 826 ± 5 | Ne | AB | Garkusha, Nagy, et al., 2008 | |
State: X
Vib. sym. |
No. | Approximate type of mode |
cm-1 | Med. | Method | References | |
---|---|---|---|---|---|---|---|
a1 | 1 | Sym. stretch | 959 | gas | IR LF | DeVore and Gallaher, 1983 Wu and Wang, 1997 Zhuang, Le, et al., 2010 | |
1 | Sym. stretch | 962.0 | Ne | IR | McIntyre, Thompson, et al., 1971 | ||
1 | Sym. stretch | 946.9 | Ar | IR | Chertihin and Andrews, 1995 | ||
2 | Bend | 323 | w | gas | LF | Wang, Steimle, et al., 2009 Zhuang, Le, et al., 2010 | |
b2 | 3 | Asym. stretch | 944 | gas | IR | DeVore and Gallaher, 1983 | |
3 | Asym. stretch | 934.8 | Ne | IR | McIntyre, Thompson, et al., 1971 Garkusha, Nagy, et al., 2008 | ||
3 | Asym. stretch | 917.1 | Ar | IR | Chertihin and Andrews, 1995 | ||
Additional references: Jacox, 1998, page 176; Jacox, 2003, page 103; Brunken, Mullere, et al., 2008; Kania, Hermanns, et al., 2011
Notes
w | Weak |
H | (1/2)(2ν) |
T | Tentative assignment or approximate value |
o | Energy separation between the v = 0 levels of the excited and electronic ground states. |
References
Go To: Top, Gas phase ion energetics data, IR Spectrum, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Balducci, Gigli, et al., 1985
Balducci, G.; Gigli, G.; Guido, M.,
Identification and stability determinations for the gaseous titanium oxide molecules Ti2O3 and Ti2O4,
J. Chem. Phys., 1985, 83, 1913. [all data]
Balducci, Gigli, et al., 1985, 2
Balducci, G.; Gigli, G.; Guido, M.,
Mass spectrometric study of the thermochemistry of gaseous EuTiO3 and TiO2,
J. Chem. Phys., 1985, 83, 1909. [all data]
Banon, Chatillon, et al., 1982
Banon, S.; Chatillon, C.; Allibert, M.,
High temperature mass spectrometric study of ionization and fragmentation of TiO and TiO2 gas under electron impact,
High Temp. Sci., 1982, 15, 17. [all data]
Hildenbrand, 1976
Hildenbrand, D.L.,
Mass spectrometric studies of the thermochemistry of gaseous TiO and TiO2,
Chem. Phys. Lett., 1976, 44, 281. [all data]
Rauh and Ackermann, 1974
Rauh, E.G.; Ackermann, R.J.,
First ionization potentials of some refractory oxide vapors,
J. Chem. Phys., 1974, 60, 1396. [all data]
Wu and Wahlbeck, 1972
Wu, H.Y.; Wahlbeck, P.G.,
Vapor pressures of TiO(g) in equilibrium with Ti2O3(s) Ti3O5(s, β); dissociation energy of TiO(g),
J. Chem. Phys., 1972, 56, 4534. [all data]
Balducci, De Maria, et al., 1972
Balducci, G.; De Maria, G.; Guido, M.; Piacente, V.,
Dissociation energy of TiO and TiO2 gaseous molecules,
J. Chem. Phys., 1972, 56, 3422. [all data]
Mesnard, Uzan, et al., 1966
Mesnard, G.; Uzan, R.; Cabaud, B.,
Etude au spectrometre de masse des produits d'evaporation du bioxyde de titane et du titanate de baryum,
Rev. Phys. Appl., 1966, 1, 123. [all data]
Wu and Wang, 1997
Wu, H.; Wang, L.-S.,
Electronic Structures of Titanium Oxide Clusters: TiOy (y=1-3) and (TiO2)n (n=1-4),
J. Phys. Chem., 1997, 107, 20, 8221, https://doi.org/10.1063/1.475026
. [all data]
Wang, Steimle, et al., 2009
Wang, H.; Steimle, T.C.; Apetrei, C.; Maier, J.P.,
Characterization of the X 1A1 and à 1B2 electronic states of titanium dioxide, TiO2,
Phys. Chem. Chem. Phys., 2009, 11, 15, 2649, https://doi.org/10.1039/b821849h
. [all data]
Zhuang, Le, et al., 2010
Zhuang, X.; Le, A.; Steimle, T.C.; Nagarajan, R.; Gupta, V.; Maier, J.P.,
Visible spectrum of titanium dioxide,
Phys. Chem. Chem. Phys., 2010, 12, 45, 15018, https://doi.org/10.1039/c0cp00861c
. [all data]
McIntyre, Thompson, et al., 1971
McIntyre, N.S.; Thompson, K.R.; Weltner, W., Jr.,
Spectroscopy of titanium oxide and titanium dioxide molecules in inert matrices at 4.deg.K,
J. Phys. Chem., 1971, 75, 21, 3243, https://doi.org/10.1021/j100690a008
. [all data]
Garkusha, Nagy, et al., 2008
Garkusha, I.; Nagy, A.; Guennoun, Z.; Maier, J.P.,
Electronic absorption spectrum of titanium dioxide in neon matrices,
Chem. Phys., 2008, 353, 1-3, 115, https://doi.org/10.1016/j.chemphys.2008.08.003
. [all data]
DeVore and Gallaher, 1983
DeVore, T.C.; Gallaher, T.N.,
High Temp. Sci., 1983, 16, 269. [all data]
Chertihin and Andrews, 1995
Chertihin, G.V.; Andrews, L.,
Reactions of Laser Ablated Titanium, Zirconium, and Hafnium Atoms with Oxygen Molecules in Condensing Argon,
J. Phys. Chem., 1995, 99, 17, 6356, https://doi.org/10.1021/j100017a015
. [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]
Brunken, Mullere, et al., 2008
Brunken, S.; Mullere, H.S.P.; Menten, K.M.; McCarthy, M.C.; Thaddeus, P.,
The Rotational Spectrum of TiO,
Astrophys. J., 2008, 676, 2, 1367, https://doi.org/10.1086/528934
. [all data]
Kania, Hermanns, et al., 2011
Kania, P.; Hermanns, M.; Brunken, S.; Muller, H.S.P.; Giesen, T.F.,
Millimeter-wave spectroscopy of titanium dioxide, TiO2,
J. Mol. Spectrosc., 2011, 268, 1-2, 173, https://doi.org/10.1016/j.jms.2011.04.013
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, IR Spectrum, Vibrational and/or electronic energy levels, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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