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Benzyne


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:   ?


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

Tx = 50200 Ar Munzel and Schweig, 1988
Simon, Munzel, et al., 1990

State:   ?


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

Tx = 40600 Ar Munzel and Schweig, 1988
Simon, Munzel, et al., 1990

State:   ?


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

Tx = 28730 Ne Radziszewski, Hess, et al., 1992

State:   ?


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

Tx = 26300 Ar Munzel and Schweig, 1988

State:   a


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

To = 13140 ± 50 gas Leopold, Stevens-Miller, et al., 1986
Wenthold, Squires, et al., 1998


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 1520 ± 40 gas PE Wenthold, Squires, et al., 1998
1395 ± 30 gas PE Leopold, Stevens-Miller, et al., 1986
Wenthold, Squires, et al., 1998
1275 ± 30 gas PE Wenthold, Squires, et al., 1998
560 ± 20 gas PE Leopold, Stevens-Miller, et al., 1986
Wenthold, Squires, et al., 1998

State:   X


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 1 CH stretch 3094 w m Ne IR Radziszewski, Hess, et al., 1992
1 CH stretch 3088 N2 IR Dunkin and MacDonald, 1979
2 CH stretch 3071 w Ne IR Radziszewski, Hess, et al., 1992
3 CC stretch 1860 ± 15 gas PE Leopold, Stevens-Miller, et al., 1986
Wenthold, Squires, et al., 1998
3 CC stretch 1846 w Ne IR Radziszewski, Hess, et al., 1992
4 Mixed 1415 w Ne IR Radziszewski, Hess, et al., 1992
5 Mixed 1271 w Ne IR Radziszewski, Hess, et al., 1992
6 CH deform. 1055 w m Ne IR Radziszewski, Hess, et al., 1992
6 CH deform. 1053 m Ar IR Chapman, Mattes, et al., 1973
6 CH deform. 1056 N2 IR Dunkin and MacDonald, 1979
Nam and Leroi, 1987
7 Ring stretch 1010 ± 40 gas PE Leopold, Stevens-Miller, et al., 1986
Wenthold, Squires, et al., 1998
7 Ring stretch 1039 m Ne IR Radziszewski, Hess, et al., 1992
7 Ring stretch 1038 m Ar IR Chapman, Mattes, et al., 1973
7 Ring stretch 1039 N2 IR Dunkin and MacDonald, 1979
Nam and Leroi, 1987
8 Ring stretch 982 w m Ne IR Radziszewski, Hess, et al., 1992
9 Ring deform. 600 ± 15 gas PE Leopold, Stevens-Miller, et al., 1986
Wenthold, Squires, et al., 1998
9 Ring deform. 589 w Ne IR Radziszewski, Hess, et al., 1992
b1 14 CH wag 838 w Ne IR Radziszewski, Hess, et al., 1992
15 CH wag 737 s Ne IR Radziszewski, Hess, et al., 1992
15 CH wag 736 vs Ar IR Chapman, Mattes, et al., 1973
15 CH wag 743 N2 IR Dunkin and MacDonald, 1979
Nam and Leroi, 1987
16 Ring torsion 388 w m Ne IR Radziszewski, Hess, et al., 1992
b2 17 CH stretch 3086 m Ne IR Radziszewski, Hess, et al., 1992
18 CH stretch 3049 w Ne IR Radziszewski, Hess, et al., 1992
19 Ring stretch 1451 m Ne IR Radziszewski, Hess, et al., 1992
19 Ring stretch 1451 m Ar IR Chapman, Mattes, et al., 1973
19 Ring stretch 1448 N2 IR Dunkin and MacDonald, 1979
Nam and Leroi, 1987
20 Mixed 1394 w m Ne IR Radziszewski, Hess, et al., 1992
20 Mixed 1395 N2 IR Nam and Leroi, 1987
20 Mixed 1355 N2 IR Nam and Leroi, 1987
21 Mixed 1307 w Ne IR Radziszewski, Hess, et al., 1992
22 Mixed 1094 w Ne IR Radziszewski, Hess, et al., 1992
23 Ring deform. 849 m s Ne IR Radziszewski, Hess, et al., 1992
23 Ring deform. 849 s Ar IR Chapman, Mattes, et al., 1973
23 Ring deform. 847 N2 IR Dunkin and MacDonald, 1979
Nam and Leroi, 1987
24 Ring deform. 472 vs Ne IR Radziszewski, Hess, et al., 1992
24 Ring deform. 469 vs Ar IR Chapman, Mattes, et al., 1973
24 Ring deform. 472 N2 IR Dunkin and MacDonald, 1979
Nam and Leroi, 1987

Additional references: Jacox, 1994, page 386; Jacox, 2003, page 364; Brown, Godfrey, et al., 1986; Robertson, Godfrey, et al., 2003; Kukolich, Tanjaroon, et al., 2003; Kukolich, McCarthy, et al., 2004

Notes

wWeak
mMedium
sStrong
vsVery strong
oEnergy separation between the v = 0 levels of the excited and electronic ground states.
xEnergy separation between the band maximum of the excited electronic state and the v = 0 level of the ground state.

References

Go To: Top, 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.

Munzel and Schweig, 1988
Munzel, N.; Schweig, A., UV/VIS absorption spectrum, geometry and electronic structure of transient o-benzyne, Chem. Phys. Lett., 1988, 147, 2-3, 192, https://doi.org/10.1016/0009-2614(88)85082-6 . [all data]

Simon, Munzel, et al., 1990
Simon, J.G.G.; Munzel, N.; Schweig, A., Matrix isolation photochemistry: photoequilibrium between transient o-benzyne, carbon monoxide and transient cyclopentadienylideneketene in an argon matrix, Chem. Phys. Lett., 1990, 170, 2-3, 187, https://doi.org/10.1016/0009-2614(90)87113-6 . [all data]

Radziszewski, Hess, et al., 1992
Radziszewski, J.G.; Hess, B.A., Jr.; Zahradnik, R., Infrared spectrum of o-benzyne: experiment and theory, J. Am. Chem. Soc., 1992, 114, 1, 52, https://doi.org/10.1021/ja00027a007 . [all data]

Leopold, Stevens-Miller, et al., 1986
Leopold, D.G.; Stevens-Miller, A.E.; Linebergr, W.C., Determination of the singlet-triplet splitting and electron affinity of o-benzyne by negative ion photoelectron spectroscopy, J. Am. Chem. Soc., 1986, 108, 7, 1379, https://doi.org/10.1021/ja00267a003 . [all data]

Wenthold, Squires, et al., 1998
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]

Dunkin and MacDonald, 1979
Dunkin, I.R.; MacDonald, J.G., J. Chem. Soc., 1979, Chem. Commun. 772. [all data]

Chapman, Mattes, et al., 1973
Chapman, O.L.; Mattes, K.; McIntosh, C.L.; Pacansky, J.; Calder, G.V.; Orr, G., Photochemical transformations. LII. Benzyne, J. Am. Chem. Soc., 1973, 95, 18, 6134, https://doi.org/10.1021/ja00799a060 . [all data]

Nam and Leroi, 1987
Nam, H.-H.; Leroi, G.E., On the vibrational spectrum of matrix isolated o-benzyne, J. Mol. Struct., 1987, 157, 1-3, 301, https://doi.org/10.1016/0022-2860(87)87100-4 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [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]

Brown, Godfrey, et al., 1986
Brown, R.D.; Godfrey, P.D.; Rodler, M., Microwave spectrum of benzyne, J. Am. Chem. Soc., 1986, 108, 6, 1296, https://doi.org/10.1021/ja00266a028 . [all data]

Robertson, Godfrey, et al., 2003
Robertson, E.G.; Godfrey, P.D.; McNaughton, D., The microwave spectrum of o-benzyne measured in a novel Stark modulated spectrometer for transient molecules, J. Mol. Spectrosc., 2003, 217, 1, 123, https://doi.org/10.1016/S0022-2852(02)00021-8 . [all data]

Kukolich, Tanjaroon, et al., 2003
Kukolich, S.G.; Tanjaroon, C.; McCarthy, M.C.; Thaddeus, P., Microwave spectrum of o-benzyne produced in a discharge nozzle, J. Chem. Phys., 2003, 119, 8, 4353, https://doi.org/10.1063/1.1593015 . [all data]

Kukolich, McCarthy, et al., 2004
Kukolich, S.G.; McCarthy, M.C.; Thaddeus, P., Molecular Structure of, J. Phys. Chem. A, 2004, 108, 14, 2645, https://doi.org/10.1021/jp031344p . [all data]


Notes

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