PhN radical
- Formula: C6H5N
- Molecular weight: 91.1106
- CAS Registry Number: 2655-25-6
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Gas phase ion energetics data
Go To: Top, 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
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
1.461 ± 0.013 | LPD | Drzaic and Brauman, 1984 | |
1.429 ± 0.011 | LPD | Mcdonald and Davidson, 1993 | Singlet-triplet gap: 18.3±0.7 kcal/mol |
1.450 ± 0.020 | LPES | Travers, Cowles, et al., 1992 | Reanalysis ( Wijeratne, Da Fonte, et al., 2009) indicates neutral singlet is 14.8±0.5 kcal/mol higher than triplet |
Vibrational and/or electronic energy levels
Go To: Top, 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: ?
Energy (cm-1) |
Med. | Transition | λmin (nm) |
λmax (nm) |
References | ||
---|---|---|---|---|---|---|---|
Td = 22200 | U | Ar | Hayes and Sheridan, 1990 | ||||
State: ?
Energy (cm-1) |
Med. | Transition | λmin (nm) |
λmax (nm) |
References | ||
---|---|---|---|---|---|---|---|
Td = 22200 | U | N2 | Hayes and Sheridan, 1990 | ||||
State: a
Energy (cm-1) |
Med. | Transition | λmin (nm) |
λmax (nm) |
References | ||
---|---|---|---|---|---|---|---|
To = 6300 ± 700 | gas | Travers, Cowles, et al., 1992 | |||||
Mcdonald and Davidson, 1993 | |||||||
State: X
Vib. sym. |
No. | Approximate type of mode |
cm-1 | Med. | Method | References | |
---|---|---|---|---|---|---|---|
1552 | s T | Ar | IR | Hayes and Sheridan, 1990 | |||
1524 | m T | Ar | IR | Hayes and Sheridan, 1990 | |||
1497 | w T | Ar | IR | Hayes and Sheridan, 1990 | |||
1426 | w m T | Ar | IR | Hayes and Sheridan, 1990 | |||
1408 | w T | Ar | IR | Hayes and Sheridan, 1990 | |||
1309 | w T | Ar | IR | Hayes and Sheridan, 1990 | |||
1300 | T | gas | PE | Travers, Cowles, et al., 1992 | |||
1299 | w T | Ar | IR | Hayes and Sheridan, 1990 | |||
1286 | m s T | Ar | IR | Hayes and Sheridan, 1990 | |||
1250 | w T | Ar | IR | Hayes and Sheridan, 1990 | |||
1148 | m T | Ar | IR | Hayes and Sheridan, 1990 | |||
1079 | w m T | Ar | IR | Hayes and Sheridan, 1990 | |||
1008 | w m T | Ar | IR | Hayes and Sheridan, 1990 | |||
964 | w T | Ar | IR | Hayes and Sheridan, 1990 | |||
885 | w T | Ar | IR | Hayes and Sheridan, 1990 | |||
820 | w m T | Ar | IR | Hayes and Sheridan, 1990 | |||
OPLA CH-bend | 746 | vs T | Ar | IR | Hayes and Sheridan, 1990 | ||
Ring torsion | 654 | s T | Ar | IR | Hayes and Sheridan, 1990 | ||
Ring breathing | 515 | T | gas | PE PD | Travers, Cowles, et al., 1992 Mcdonald and Davidson, 1993 | ||
Additional references: Jacox, 1994, page 442; Jacox, 1998, page 370
Notes
w | Weak |
m | Medium |
s | Strong |
vs | Very strong |
U | Upper bound |
T | Tentative assignment or approximate value |
o | Energy separation between the v = 0 levels of the excited and electronic ground states. |
d | Photodissociation threshold |
References
Go To: Top, 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.
Drzaic and Brauman, 1984
Drzaic, P.S.; Brauman, J.I.,
A determination of the singlet-triplet splitting in phenylnitrene via photoelectron detachment,
J. Am. Chem. Soc., 1984, 106, 3443. [all data]
Mcdonald and Davidson, 1993
Mcdonald, R.N.; Davidson, S.J.,
Electron Photodetachment of the Phenylnitrene Anion Radical - EA, ΔH(degrees(f), and the Singlet Triplet Splitting for Phenylnitrene,
J. Chem. Soc. Chem. Comm., 1993, 115, 23, 10857, https://doi.org/10.1021/ja00076a049
. [all data]
Travers, Cowles, et al., 1992
Travers, M.J.; Cowles, D.C.; Clifford, E.P.; Ellison, G.B.,
Photoelectron Spectroscopy of the Phenylnitrene Anion,
J. Am. Chem. Soc., 1992, 114, 22, 8699, https://doi.org/10.1021/ja00048a053
. [all data]
Wijeratne, Da Fonte, et al., 2009
Wijeratne, N.R.; Da Fonte, M.; Ronenius, A.; Wyss, P.J.; Tahmassebi, D.; Wenthold, P.G.,
Photoelectron Spectroscopy of Chloro-Substituted Phenylnitrene Anions,
J. Phys. Chem. A, 2009, 113, 34, 9467-9473, https://doi.org/10.1021/jp9039594
. [all data]
Hayes and Sheridan, 1990
Hayes, J.C.; Sheridan, R.S.,
The IR spectrum of triplet phenylnitrene. On the origin of didehydroazepine in low temperature matrices,
J. Am. Chem. Soc., 1990, 112, 15, 5879, https://doi.org/10.1021/ja00171a038
. [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, 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]
Notes
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References
- Symbols used in this document:
EA Electron affinity - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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