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Isocyanato radical


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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
B - John E. Bartmess

View reactions leading to CNO+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)11.76 ± 0.01eVN/AN/AL

Electron affinity determinations

EA (eV) Method Reference Comment
3.6090 ± 0.0050LPESBradforth, Kim, et al., 1993D-EA cycle requires a DH ca 4 kcal/mol weaker; B
3.454 ± 0.095D-EAWight and Beauchamp, 1980B
3.80 ± 0.20EIAEOster and Illenberger, 1988B
>2.60 ± 0.40EIAEThynne, 1972From PF2NCO; B

Ionization energy determinations

IE (eV) Method Reference Comment
11.759 ± 0.006PIRuscic and Berkowitz, 1994LL
11.76 ± 0.01PEDyke, Jonathan, et al., 1983LBLHLM

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:   B


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

To = 31744.81 gas B-X 265 320 Dixon, 1960
Dixon, Trenouth, et al., 1987
Cyr, Continetti, et al., 1992
Wright and Dagdigian, 1996
Yao, Fernandez, et al., 1997
Elliott, Fitzpatrick, et al., 2008
To = 31616 ± 25 Ne B-X 260 320 Milligan and Jacox, 1967
To = 31437 ± 25 Ar B-X 232 315 Milligan and Jacox, 1967
To = 31339 ± 25 N2 B-X 256 315 Milligan and Jacox, 1967


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

Sigma+ 1 Stretch 2303 gas UV Dixon, 1960
1 Stretch 2295 ± 50 Ne UV Milligan and Jacox, 1967
1 Stretch 2303 ± 50 Ar UV Milligan and Jacox, 1967
3 Stretch 1047 gas UV Dixon, 1960
3 Stretch 1033 ± 50 Ne UV Milligan and Jacox, 1967
3 Stretch 1053 ± 50 Ar UV Milligan and Jacox, 1967
3 Stretch 1025 ± 50 N2 UV Milligan and Jacox, 1967

State:   A


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

To = 22754.020 ± 0.002 gas A-X 304 512 Dixon, 1960, 2
Patel-Misra, Sauder, et al., 1990
Wu, Northrup, et al., 1992
Hemmerling and Vervloet, 1993
Wright and Dagdigian, 1996
Yao, Fernandez, et al., 1997
Elliott, Fitzpatrick, et al., 2008
To = 22800 ± 10 Ne A-X 398 440 Milligan and Jacox, 1967
To = 22712 ± 2 Ar A-X 390 530 Bondybey and English, 1977
To = 22956 ± 10 N2 A-X 395 440 Milligan and Jacox, 1967


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

Sigma+ 1 Stretch 2337.7 gas UV LF Dixon, 1960, 2
Elliott, Fitzpatrick, et al., 2008
1 Stretch 2325 ± 20 Ne UV Milligan and Jacox, 1967
1 Stretch 2332 ± 4 Ar UV LF Milligan and Jacox, 1967
Bondybey and English, 1977
1 Stretch 2321 ± 20 N2 UV Milligan and Jacox, 1967
Pi 2 Bend 680.4 gas UV LF Dixon, 1960, 2
Elliott, Fitzpatrick, et al., 2008
2 Bend 673 ± 20 Ne UV Milligan and Jacox, 1967
Sigma+ 3 Stretch 1289.3 gas UV LF Dixon, 1960, 2
Elliott, Fitzpatrick, et al., 2008
3 Stretch 1270 ± 20 Ne UV Milligan and Jacox, 1967
3 Stretch 1291 ± 4 Ar UV LF Milligan and Jacox, 1967
Bondybey and English, 1977

State:   X


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

Sigma+ 1 Sym.stretch 1266.63 ± 0.08 gas LF LMR Wong, Anderson, et al., 1984
Copeland, 1984
Werner, Seebass, et al., 1985
Woodward, Fletcher, et al., 1987
Patel-Misra, Sauder, et al., 1990
1 Sym.stretch 1266.63 ± 0.08 gas SEP Wu, Northrup, et al., 1992
Wu and Sears, 1994
1 Sym.stretch 1275 w Ar IR LF Milligan and Jacox, 1967
Bondybey and English, 1977
1 Sym.stretch 1269.0 Xe IR Pettersson, Khriachtchev, et al., 1999
Pi 2 Bend (w) 535.43 gas UV LF Dixon, 1960, 2
Bolman, Brown, et al., 1975
Copeland, 1984
2 Bend (w) 535.43 gas SEP LMR Patel-Misra, Sauder, et al., 1990
Wu and Sears, 1994
Gillett, Cooksy, et al., 2006
2 Bend («kappa» 2S-) 669.28 gas UV LF Bolman, Brown, et al., 1975
Copeland, 1984
Patel-Misra, Sauder, et al., 1990
2 Bend («kappa» 2S-) 672 Ar LF Bondybey and English, 1977
2 Bend (2D3/2) 628.45 gas UV LF Bolman, Brown, et al., 1975
Copeland, 1984
Patel-Misra, Sauder, et al., 1990
2 Bend (2D3/2) 626 Ar LF Bondybey and English, 1977
2 Bend (2D5/2) 534.64 gas UV LF Bolman, Brown, et al., 1975
Copeland, 1984
Patel-Misra, Sauder, et al., 1990
2 Bend (2D5/2) 529.5 Ar LF Bondybey and English, 1977
2 Bend («mu» 2S+) 488.43 gas UV LF Bolman, Brown, et al., 1975
Copeland, 1984
Patel-Misra, Sauder, et al., 1990
2 Bend («mu» 2S+) 487 Ar IR LF Milligan and Jacox, 1967
Bondybey and English, 1977
Sigma+ 3 Asym. stretch 1921.28 gas LMR LF Barnes, Brown, et al., 1982
Wong, Anderson, et al., 1984
Copeland, 1984
Patel-Misra, Sauder, et al., 1990
3 Asym. stretch 1921.28 gas DL EM Bruggemann, Petri, et al., 1989
Hemmerling and Vervloet, 1993
Gillett, Cooksy, et al., 2006
3 Asym. stretch 1921.28 gas SEP Northrup, Wu, et al., 1992
3 Asym. stretch 1923 m Ar IR LF Milligan and Jacox, 1967
Bondybey and English, 1977
3 Asym. stretch 1921.6 Kr IR Pettersson, Khriachtchev, et al., 1999
3 Asym. stretch 1917.8 Xe IR Pettersson, Khriachtchev, et al., 1999
3 Asym. stretch 1915.8 Xe IR Pettersson, Khriachtchev, et al., 1999
3 Asym. stretch 1935 N2 IR Milligan and Jacox, 1967

Additional references: Jacox, 1994, page 76; Jacox, 1998, page 184; Jacox, 2003, page 122; Carrington, Fabris, et al., 1968; Saito and Amano, 1970; Amano and Hirota, 1972; Reisler, Mangir, et al., 1980; Hancock and Ketley, 1982; Charlton, Okamura, et al., 1982; Sullivan, Smith, et al., 1983; Kawaguchi, Saito, et al., 1985; Misra, Mathews, et al., 1988; Davies and Davis, 1990; Patel-Misra, Sauder, et al., 1991; Hoops, Bise, et al., 2001

Notes

wWeak
mMedium
oEnergy separation between the v = 0 levels of the excited and electronic ground states.

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.

Bradforth, Kim, et al., 1993
Bradforth, S.E.; Kim, E.H.; Arnold, D.W.; Neumark, D.M., Photoelectron Spectroscopy of CN-, NCO-, and NCS-, J. Chem. Phys., 1993, 98, 2, 800, https://doi.org/10.1063/1.464244 . [all data]

Wight and Beauchamp, 1980
Wight, C.A.; Beauchamp, J.L., Acidity, basicity, and ion/molecule reactions of isocyanic acid in the gas phase by ICR spectroscopy, J. Phys. Chem., 1980, 84, 2503. [all data]

Oster and Illenberger, 1988
Oster, T.; Illenberger, E., Negative Ion Formation in SF5NCO Following Low Energy Electron Attachment, Int. J. Mass Spectrom. Ion Proc., 1988, 85, 1, 125, https://doi.org/10.1016/0168-1176(88)83010-6 . [all data]

Thynne, 1972
Thynne, J.C.J., Negative Ion Studies with a Time-of-Flight Mass Spectrometer., Dyn. Mass Spectrom., 1972, 3, 67. [all data]

Ruscic and Berkowitz, 1994
Ruscic, B.; Berkowitz, J., The H-NCO bond energy and Hf(NCO) from photoionization mass spectrometric studies of HNCO and NCO, J. Chem. Phys., 1994, 100, 4498. [all data]

Dyke, Jonathan, et al., 1983
Dyke, J.M.; Jonathan, N.; Lewis, A.E.; Mills, J.D.; Morris, A., Vacuum ultraviolet photoelectron spectroscopy of transient species. Part 16. The NCO (X2«PI») radical, Mol. Phys., 1983, 50, 77. [all data]

Dixon, 1960
Dixon, R.N., A, Can. J. Phys., 1960, 38, 1, 10, https://doi.org/10.1139/p60-002 . [all data]

Dixon, Trenouth, et al., 1987
Dixon, R.N.; Trenouth, M.J.; Western, C.M., An optical-optical double resonance study of the, Mol. Phys., 1987, 60, 4, 779, https://doi.org/10.1080/00268978700100541 . [all data]

Cyr, Continetti, et al., 1992
Cyr, D.R.; Continetti, R.E.; Metz, R.B.; Osborn, D.L.; Neumark, D.M., Fast beam studies of NCO free radical photodissociation, J. Chem. Phys., 1992, 97, 7, 4937, https://doi.org/10.1063/1.463989 . [all data]

Wright and Dagdigian, 1996
Wright, S.A.; Dagdigian, P.J., Radiative and nonradiative decay of electronically excited NCO, J. Chem. Phys., 1996, 104, 21, 8279, https://doi.org/10.1063/1.471580 . [all data]

Yao, Fernandez, et al., 1997
Yao, J.; Fernandez, J.A.; Bernstein, E.R., On the A and B electronic states of NCO and its clusters with nonpolar solvents, J. Chem. Phys., 1997, 107, 21, 8813, https://doi.org/10.1063/1.475173 . [all data]

Elliott, Fitzpatrick, et al., 2008
Elliott, N.L.; Fitzpatrick, J.A.J.; Western, C.M., Sub-Doppler spectroscopy of the A [sup 2]«SIGMA»[sup +]-X [sup 2]«PI» and B [sup 2]«PI»-X [sup 2]«PI» transitions of NCO, J. Chem. Phys., 2008, 129, 16, 164301, https://doi.org/10.1063/1.2987305 . [all data]

Milligan and Jacox, 1967
Milligan, D.E.; Jacox, M.E., Matrix-Isolation Study of the Infrared and Ultraviolet Spectra of the Free Radical NCO, J. Chem. Phys., 1967, 47, 12, 5157, https://doi.org/10.1063/1.1701773 . [all data]

Dixon, 1960, 2
Dixon, R.N., The Absorption Spectrum of the Free NCO Radical, Phil. Trans. Roy. Soc. (London) A252, 1960, 252, 1007, 165, https://doi.org/10.1098/rsta.1960.0003 . [all data]

Patel-Misra, Sauder, et al., 1990
Patel-Misra, D.; Sauder, D.G.; Dagdigian, P.J., Observation of highly excited bending levels in NCO(X 2«PI»), J. Chem. Phys., 1990, 93, 8, 5448, https://doi.org/10.1063/1.459641 . [all data]

Wu, Northrup, et al., 1992
Wu, M.; Northrup, F.J.; Sears, T.J., Study of Renner--Teller, spin--orbit, and Fermi-resonance interactions in X 2«PI» (v1v20) levels of NCO by stimulated emission pumping spectroscopy, J. Chem. Phys., 1992, 97, 7, 4583, https://doi.org/10.1063/1.463861 . [all data]

Hemmerling and Vervloet, 1993
Hemmerling, B.; Vervloet, M., Analysis of the electronic emission Ã, Mol. Phys., 1993, 78, 6, 1423, https://doi.org/10.1080/00268979300100941 . [all data]

Bondybey and English, 1977
Bondybey, V.E.; English, J.H., Fermi resonance and vibrational relaxation in the A 2«SIGMA» state of NCO in solid argon, J. Chem. Phys., 1977, 67, 6, 2868, https://doi.org/10.1063/1.435154 . [all data]

Wong, Anderson, et al., 1984
Wong, K.N.; Anderson, W.R.; Kotlar, A.J.; Vanderhoff, J.A., Investigation of several low-lying levels of X 2«PI» NCO using argon laser excited fluorescence, J. Chem. Phys., 1984, 81, 7, 2970, https://doi.org/10.1063/1.448047 . [all data]

Copeland, 1984
Copeland, R.A., and D. R. Crosley, 1984, Can. J. Phys. 62, 1488. [all data]

Werner, Seebass, et al., 1985
Werner, J.; Seebass, W.; Koch, M.; Curl, R.F.; Urban, W.; Brown, J.M., An observation of the, Mol. Phys., 1985, 56, 2, 453, https://doi.org/10.1080/00268978500102441 . [all data]

Woodward, Fletcher, et al., 1987
Woodward, D.R.; Fletcher, D.A.; Brown, J.M., Dispersed fluorescence studies of the NCO radical, Mol. Phys., 1987, 62, 2, 517, https://doi.org/10.1080/00268978700102381 . [all data]

Wu and Sears, 1994
Wu, M.; Sears, T.J., Stimulated emission pumping spectroscopy of, Mol. Phys., 1994, 82, 3, 503, https://doi.org/10.1080/00268979400100374 . [all data]

Pettersson, Khriachtchev, et al., 1999
Pettersson, M.; Khriachtchev, L.; Jolkkonen, S.; Rasanen, M., Photochemistry of HNCO in Solid Xe: Channels of UV Photolysis and Creation of H, J. Phys. Chem. A, 1999, 103, 45, 9154, https://doi.org/10.1021/jp992224d . [all data]

Bolman, Brown, et al., 1975
Bolman, P.S.H.; Brown, J.M.; Carrington, A.; Kopp, I.; Ramsay, D.A., A Re-Investigation of the Formula Formula-Formula Formula Band System of NCO, Proc. Roy. Soc. (London) A343, 1975, 343, 1632, 17, https://doi.org/10.1098/rspa.1975.0050 . [all data]

Gillett, Cooksy, et al., 2006
Gillett, D.A.; Cooksy, A.L.; Brown, J.M., Infrared laser magnetic resonance spectroscopy of the «nu»3 fundamental and associated hot bands of the NCO free radical, J. Mol. Spectrosc., 2006, 239, 2, 190, https://doi.org/10.1016/j.jms.2006.07.005 . [all data]

Barnes, Brown, et al., 1982
Barnes, C.E.; Brown, J.M.; Fackerell, A.D.; Sears, T.J., The laser magnetic resonance spectrum of the NCO radical at 5.2 «mu»m, J. Mol. Spectrosc., 1982, 92, 2, 485, https://doi.org/10.1016/0022-2852(82)90117-5 . [all data]

Bruggemann, Petri, et al., 1989
Bruggemann, R.; Petri, M.; Fischer, H.; Mauer, D.; Reinert, D.; Urban, W., Computer controlled diode laser spectrometer with a helium evaporation cryostat and spectroscopy of thev 3 vibration of NCO, Appl. Phys. B, 1989, 48, 2, 105, https://doi.org/10.1007/BF00692134 . [all data]

Northrup, Wu, et al., 1992
Northrup, F.J.; Wu, M.; Sears, T.J., Measurement of (00v3) levels in X 2«PI» NCO by stimulated emission pumping spectroscopy, J. Chem. Phys., 1992, 96, 10, 7218, https://doi.org/10.1063/1.462426 . [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]

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]

Carrington, Fabris, et al., 1968
Carrington, A.; Fabris, A.R.; Lucas, N.J.D., Electron Resonance Spectrum of NCO in the Gas Phase, J. Chem. Phys., 1968, 49, 12, 5545, https://doi.org/10.1063/1.1670088 . [all data]

Saito and Amano, 1970
Saito, S.; Amano, T., Microwave spectrum of the NCO radical, J. Mol. Spectrosc., 1970, 34, 3, 383, https://doi.org/10.1016/0022-2852(70)90021-4 . [all data]

Amano and Hirota, 1972
Amano, T.; Hirota, E., Hyperfine Interactions of the Free NCO Radical in the «DELTA» Vibronic State (v2 = 1), J. Chem. Phys., 1972, 57, 12, 5608, https://doi.org/10.1063/1.1678265 . [all data]

Reisler, Mangir, et al., 1980
Reisler, H.; Mangir, M.; Wittig, C., The kinetics of free radicals generated by IR laser photolysis. II. Reactions of C2(X 1«SIGMA»+g), C2(a 3«PI»u), C3(X 1«SIGMA»+g) and CN(X 2«SIGMA»+) with O2, Chem. Phys., 1980, 47, 1, 49, https://doi.org/10.1016/0301-0104(80)80019-X . [all data]

Hancock and Ketley, 1982
Hancock, G.; Ketley, G.W., J. Chem. Soc., 1982, Faraday Trans. 2 78, 1283. [all data]

Charlton, Okamura, et al., 1982
Charlton, T.R.; Okamura, T.; Thrush, B.A., Laser-induced fluorescence of NCO in the gas phase, Chem. Phys. Lett., 1982, 89, 2, 98, https://doi.org/10.1016/0009-2614(82)83381-2 . [all data]

Sullivan, Smith, et al., 1983
Sullivan, B.J.; Smith, G.P.; Crosley, D.R., Lifetimes in the B2«PI»i state and the heat of formation of NCO, Chem. Phys. Lett., 1983, 96, 3, 307, https://doi.org/10.1016/0009-2614(83)80678-2 . [all data]

Kawaguchi, Saito, et al., 1985
Kawaguchi, K.; Saito, S.; Hirota, E., Microwave spectroscopy of the NCO radical in the «nu», Mol. Phys., 1985, 55, 2, 341, https://doi.org/10.1080/00268978500101371 . [all data]

Misra, Mathews, et al., 1988
Misra, P.; Mathews, C.W.; Ramsay, D.A., Analysis of the band of 14NCO and 15NCO, J. Mol. Spectrosc., 1988, 130, 2, 419, https://doi.org/10.1016/0022-2852(88)90088-4 . [all data]

Davies and Davis, 1990
Davies, P.B.; Davis, I.H., Far infrared L.M.R. of, Mol. Phys., 1990, 69, 1, 175, https://doi.org/10.1080/00268979000100121 . [all data]

Patel-Misra, Sauder, et al., 1991
Patel-Misra, D.; Sauder, D.G.; Dagdigian, P.J.; Crosley, D.R., Comment on: Observation of highly excited bending levels in NCO(X 2 «PI»), J. Chem. Phys., 1991, 95, 3, 2222, https://doi.org/10.1063/1.460976 . [all data]

Hoops, Bise, et al., 2001
Hoops, A.A.; Bise, R.T.; Gascooke, J.R.; Neumark, D.M., State-resolved translation energy distributions for NCO photodissociation, J. Chem. Phys., 2001, 114, 20, 9020, https://doi.org/10.1063/1.1369132 . [all data]


Notes

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References