m-Benzyne
- Formula: C6H4
- Molecular weight: 76.0960
- CAS Registry Number: 1828-89-3
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Gas phase thermochemistry data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 490. ± 10. | kJ/mol | Ion | Wenthold, Paulino, et al., 1991 | collision-induced dissociation |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, 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 by: John E. Bartmess
View reactions leading to C6H4+ (ion structure unspecified)
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
0.846 ± 0.013 | CIDT | Wenthold, Hu, et al., 1996 | Triplet state 21.0±0.3 kcal/mol up. |
<0.990003 | LPES | Wenthold, Squires, et al., 1998 |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, 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 = 7350 ± 110 | gas | Wenthold, Squires, et al., 1998, 2 | |||||
Vib. sym. |
No. | Approximate type of mode |
cm-1 | Med. | Method | References | |
---|---|---|---|---|---|---|---|
a1 | 970 ± 15 | gas | PE | Wenthold, Squires, et al., 1998, 2 | |||
State: X
Vib. sym. |
No. | Approximate type of mode |
cm-1 | Med. | Method | References | |
---|---|---|---|---|---|---|---|
a1 | 1 | CH stretch | 3037 | w | Ar | IR | Marquardt, Sander, et al., 1996 |
4 | Mixed | 1402 | w m | Ar | IR | Marquardt, Sander, et al., 1996 Sander, Exner, et al., 2002 | |
9 | Ring deform. | 300 | T | gas | PE | Wenthold, Squires, et al., 1998, 2 | |
9 | Ring deform. | 367 | T | Ar | IR | Sander, Exner, et al., 2002 | |
b1 | 13 | CH OPLA | 824 | w m | Ar | IR | Marquardt, Sander, et al., 1996 Sander, Exner, et al., 2002 |
14 | CH OPLA | 751 | m s | Ar | IR | Marquardt, Sander, et al., 1996 Sander, Exner, et al., 2002 | |
15 | Ring deform. | 561 | w m | Ar | IR | Sander, Exner, et al., 2002 | |
16 | Ring deform. | 362 | T | Ar | IR | Sander, Exner, et al., 2002 | |
b2 | 18 | Mixed | 1486 | w m | Ar | IR | Marquardt, Sander, et al., 1996 Sander, Exner, et al., 2002 |
23 | HCC deform. | 936 | m | Ar | IR | Marquardt, Sander, et al., 1996 Sander, Exner, et al., 2002 | |
24 | Ring deform. | 547 | vs | Ar | IR | Marquardt, Sander, et al., 1996 Sander, Exner, et al., 2002 | |
Additional references: Jacox, 1998, page 346; Jacox, 2003, page 365
Notes
w | Weak |
m | Medium |
s | Strong |
vs | Very strong |
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, Gas phase ion energetics data, 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.
Wenthold, Paulino, et al., 1991
Wenthold, P.G.; Paulino, J.A.; Squires, R.R.,
The absolute heats of formation of o-,m-, and p-benzyne,
J. Am. Chem. Soc., 1991, 113, 7414-7415. [all data]
Wenthold, Hu, et al., 1996
Wenthold, P.G.; Hu, J.; Squires, R.R.,
o-, m-, and p-Benzyne Negative Ions in the Gas Phase: Synthesis, Authentication, and Thermochemistry,
J. Am. Chem. Soc., 1996, 118, 47, 11865, https://doi.org/10.1021/ja960663+
. [all data]
Wenthold, Squires, et al., 1998
Wenthold, P.G.; Squires, R.R.; Lineberger, W.C.,
Ultraviolet photoelectron spectroscopy of the o-, m-, and p-benzyne negative ions. Electron affinities and singlet-triplet splittings for o-, m-, and p-benzyne,
J. Am. Chem. Soc., 1998, 120, 21, 5279-5290, https://doi.org/10.1021/ja9803355
. [all data]
Wenthold, Squires, et al., 1998, 2
Wenthold, P.G.; Squires, R.R.; Lineberger, W.C.,
Ultraviolet Photoelectron Spectroscopy of the,
J. Am. Chem. Soc., 1998, 120, 21, 5279, https://doi.org/10.1021/ja9803355
. [all data]
Marquardt, Sander, et al., 1996
Marquardt, R.; Sander, W.; Kraka, E.,
1, 3-Didehydrobenzol (meta-Benzin),
Angew. Chem., 1996, 108, 7, 825, https://doi.org/10.1002/ange.19961080719
. [all data]
Sander, Exner, et al., 2002
Sander, W.; Exner, M.; Winkler, M.; Balster, A.; Hjerpe, A.; Kraka, E.; Cremer, D.,
Vibrational Spectrum of,
J. Am. Chem. Soc., 2002, 124, 44, 13072, https://doi.org/10.1021/ja012686g
. [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, References
- Symbols used in this document:
EA Electron affinity ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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