m-Benzyne


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
Deltafgas490. ± 10.kJ/molIonWenthold, Paulino, et al., 1991collision-induced dissociation

Gas phase ion energetics 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: John E. Bartmess

View reactions leading to C6H4+ (ion structure unspecified)

Electron affinity determinations

EA (eV) Method Reference Comment
0.846 ± 0.013CIDTWenthold, Hu, et al., 1996Triplet state 21.0±0.3 kcal/mol up.
<0.990003LPESWenthold, Squires, et al., 1998 

Vibrational and/or electronic energy levels

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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: Marilyn E. Jacox

State:   a


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (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

wWeak
mMedium
sStrong
vsVery strong
TTentative assignment or approximate value
oEnergy separation between the v = 0 levels of the excited and electronic ground states.

References

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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

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