Titanium dioxide (anatase)
- Formula: O2Ti
- Molecular weight: 79.866
- IUPAC Standard InChI: InChI=1S/2O.Ti
- 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 thermochemistry data
Go To: Top, Condensed phase thermochemistry data, 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.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -305.43 | kJ/mol | Review | Chase, 1998 | Data last reviewed in December, 1973 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 260.14 | 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) | 4000. to 6000. |
|---|---|
| A | 63.82818 |
| B | -4.418178 |
| C | 1.080707 |
| D | -0.058816 |
| E | -5.216235 |
| F | -336.0739 |
| G | 323.0094 |
| H | -305.4324 |
| Reference | Chase, 1998 |
| Comment | Data last reviewed in December, 1973 |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, 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.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | -894.05 | kJ/mol | Review | Chase, 1998 | Data last reviewed in December, 1973 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid,1 bar | 72.32 | J/mol*K | Review | Chase, 1998 | Data last reviewed in December, 1973 |
Liquid 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) | 2130. to 4000. |
|---|---|
| A | 100.4160 |
| B | 5.991573×10-8 |
| C | -1.796728×10-8 |
| D | 1.839876×10-9 |
| E | 3.592186×10-8 |
| F | -955.6758 |
| G | 145.6358 |
| H | -894.0539 |
| Reference | Chase, 1998 |
| Comment | Data last reviewed in December, 1973 |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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 thermochemistry data, Condensed phase thermochemistry 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 thermochemistry data, Condensed phase thermochemistry 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.
Chase, 1998
Chase, M.W., Jr.,
NIST-JANAF Themochemical Tables, Fourth Edition,
J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [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 thermochemistry data, Condensed phase thermochemistry data, IR Spectrum, Vibrational and/or electronic energy levels, References
- Symbols used in this document:
S°gas,1 bar Entropy of gas at standard conditions (1 bar) S°liquid,1 bar Entropy of liquid at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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