Nitrate Radical

• Formula: NO₃
• Molecular weight: 62.0049
• IUPAC Standard InChI: InChI=1S/NO3/c2-1(3)4 Copy

  
• IUPAC Standard InChIKey: YPJKMVATUPSWOH-UHFFFAOYSA-N Copy
• CAS Registry Number: 12033-49-7
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
• Other names: Nitrogen trioxide
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase thermochemistry data
  • Henry's Law data
  • Gas phase ion energetics data
  • Vibrational and/or electronic energy levels
  • References
  • Notes
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• NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

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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.

Gas Phase Heat Capacity (Shomate Equation)

C_p° = A + B*t + C*t² + D*t³ + E/t²
H° − H°_298.15= A*t + B*t²/2 + C*t³/3 + D*t⁴/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t²/2 + D*t³/3 − E/(2*t²) + G
    C_p = heat capacity (cal/mol*K)
    H° = standard enthalpy (kcal/mol)
    S° = standard entropy (cal/mol*K)
    t = temperature (K) / 1000.

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Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

k_H(T) = k°_H exp(d(ln(k_H))/d(1/T) ((1/T) - 1/(298.15 K)))
k°_H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(k_H))/d(1/T) = Temperature dependence constant (K)

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 as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman

Electron affinity determinations

Ionization energy determinations

Anion protonation reactions

 +  =

By formula: NO₃^- + H⁺ = HNO₃

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:   B

State:   A

State:   X

Additional references: Jacox, 1994, page 207; Jacox, 1998, page 257; Jacox, 2003, page 237; Dixon, Duxbury, et al., 1967; Nelson, Pasternack, et al., 1983, 2; Ishiwata, Tanaka, et al., 1985; Kawaguchi, Hirota, et al., 1990; Kawaguchi, Ishiwata, et al., 1991; Hirota, Kawaguchi, et al., 1991; Ishiwata, Tanaka, et al., 1992

Notes

References

Go To: Top, Gas phase thermochemistry data, Henry's Law 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.

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Weaver, Arnold, et al., 1991
Weaver, A.; Arnold, D.W.; Bradforth, S.E.; Neumark, D.M., Estimation of the 2A'2 and 2E States of NO3 by Ultraviolet Photoelectron Spectroscopy of NO3-, J. Chem. Phys., 1991, 94, 3, 1740, https://doi.org/10.1063/1.459947 . [all data]

Davidson, Fehsenfeld, et al., 1977
Davidson, J.A.; Fehsenfeld, F.C.; Howard, C.J., The heats of formation of NO₃- and NO₃- association complexes with HNO₃ and HBr, Int. J. Chem. Kinet., 1977, 9, 17. [all data]

McFarland, Dunkin, et al., 1972
McFarland, M.; Dunkin, D.B.; Fehsenfeld, F.C.; Schmeltekopf, A.L.; Ferguson, E.E., Collisional detachment studies of NO-, J. Chem. Phys., 1972, 56, 2358. [all data]

Monks, Stief, et al., 1994
Monks, P.S.; Stief, L.J.; Krauss, M.; Kuo, S.C.; Zhang, Z.; Klemm, R.B., A discharge flow-photoionization mass spectrometric study of the NO₃(2A₂') radical: Photoionization spectrum, adiabatic ionization energy, and ground state symmetry, J. Phys. Chem., 1994, 98, 10017. [all data]

Mathur, Rothe, et al., 1976
Mathur, B.P.; Rothe, E.W.; Tang, S.Y.; Mahajan, K.; Reck, G.P., Negative gaseous ions from nitric acid, J. Chem. Phys., 1976, 64, 1247. [all data]

Refaey and Franklin, 1976
Refaey, K.M.A.; Franklin, J.L., Endoergic ion-molecule-collision processes of negative ions. V. Collision of I- on HNO₃. The electron affinity of NO₃, J. Chem. Phys., 1976, 64, 4810. [all data]

Ferguson, Dunkin, et al., 1972
Ferguson, E.E.; Dunkin, D.B.; Fehsenfeld, F.C., Reactions of NO₂^- and NO₃^- with HCl and HBr, J. Chem. Phys., 1972, 57, 1459. [all data]

Berkowitz, Chupka, et al., 1971
Berkowitz, J.; Chupka, W.A.; Gutman, D., Electron Affinities of O₂, O₃, NO, NO₂, and NO₃ by Endothermic Charge Transfer, J. Chem. Phys., 1971, 55, 6, 2733, https://doi.org/10.1063/1.1676488 . [all data]

Jones and Wulf, 1937
Jones, E.J.; Wulf, O.R., The Absorption Coefficient of Nitrogen Pentoxide in the Ultraviolet and the Visible Absorption Spectrum of NO3, J. Chem. Phys., 1937, 5, 11, 873, https://doi.org/10.1063/1.1749956 . [all data]

Ramsay, Spectroscopicum Internationale, et al., 1963
Ramsay, D.A.; Spectroscopicum Internationale, Proc. XthColloq.; Lippincott, E.R.; Margoshes, M., Eds., Spartan Books, Washington, DC, 1963. [all data]

Johnston and Graham, 1974
Johnston, H.S.; Graham, R.A., Photochemistry of NO, Can. J. Chem., 1974, 52, 8, 1415, https://doi.org/10.1139/v74-214 . [all data]

Graham and Johnston, 1978
Graham, R.A.; Johnston, H.S., The photochemistry of the nitrate radical and the kinetics of the nitrogen pentoxide-ozone system, J. Phys. Chem., 1978, 82, 3, 254, https://doi.org/10.1021/j100492a002 . [all data]

Mitchell, Wayne, et al., 1980
Mitchell, D.N.; Wayne, R.P.; Allen, P.J.; Harrison, R.P.; Twin, R.J., J. Chem. Soc., 1980, Faraday Trans. 2 76, 785. [all data]

Marinelli, Swanson, et al., 1982
Marinelli, W.F.; Swanson, D.M.; Johnston, H.S., Absorption cross sections and line shape for the NO3(0--0) band, J. Chem. Phys., 1982, 76, 6, 2864, https://doi.org/10.1063/1.443366 . [all data]

Nelson, Pasternack, et al., 1983
Nelson, H.H.; Pasternack, L.; McDonald, J.R., Laser-induced excitation and emission spectra of nitrate radical (NO3), J. Phys. Chem., 1983, 87, 8, 1286, https://doi.org/10.1021/j100231a003 . [all data]

Ishiwata, Fujiwara, et al., 1983
Ishiwata, T.; Fujiwara, I.; Naruge, Y.; Obi, K.; Tanaka, I., Study of nitrate radical by laser-induced fluorescence, J. Phys. Chem., 1983, 87, 8, 1349, https://doi.org/10.1021/j100231a016 . [all data]

Kim, Hunter, et al., 1992
Kim, B.; Hunter, P.L.; Johnston, H.S., NO3 radical studied by laser-induced fluorescence, J. Chem. Phys., 1992, 96, 6, 4057, https://doi.org/10.1063/1.461861 . [all data]

Orlando, Tyndall, et al., 1993
Orlando, J.J.; Tyndall, G.S.; Moortgat, G.K.; Calvert, J.G., Quantum yields for nitrate radical photolysis between 570 and 635 nm, J. Phys. Chem., 1993, 97, 42, 10996, https://doi.org/10.1021/j100144a017 . [all data]

Mikhaylichenko, Riehn, et al., 1996
Mikhaylichenko, K.; Riehn, C.; Valachovic, L.; Sanov, A.; Wittig, C., Unimolecular decomposition of NO3: The NO+O2 threshold regime, J. Chem. Phys., 1996, 105, 16, 6807, https://doi.org/10.1063/1.472527 . [all data]

Valachovic, Riehn, et al., 1996
Valachovic, L.; Riehn, C.; Mikhaylichenko, K.; Wittig, C., Vibronic interactions in NO3: from the 2E´ origin region to the NO + O2 reactive channel, Chem. Phys. Lett., 1996, 258, 5-6, 644, https://doi.org/10.1016/0009-2614(96)00703-8 . [all data]

Hirota, Ishiwata, et al., 1997
Hirota, E.; Ishiwata, T.; Kawaguchi, K.; Fujitake, M.; Ohashi, N.; Tanaka, I., Near-infrared band of the nitrate radical NO[sub 3] observed by diode laser spectroscopy, J. Chem. Phys., 1997, 107, 8, 2829, https://doi.org/10.1063/1.474641 . [all data]

Kawaguchi, Ishiwata, et al., 1998
Kawaguchi, K.; Ishiwata, T.; Hirota, E.; Tanaka, I., Infrared spectroscopy of the NO3 radical, Chem. Phys., 1998, 231, 2-3, 193, https://doi.org/10.1016/S0301-0104(97)00386-8 . [all data]

Deev, 2005
Deev, A., J. Sommar, 2005, nd M. Okumura, J. Chem. Phys. 122, 224305. [all data]

Takematsu, Eddingsaas, et al., 2013
Takematsu, K.; Eddingsaas, N.C.; Robichaud, D.J.; Okumura, M., Spectroscopic studies of the Jahn-Teller effect in the Ã2E´´ state of the nitrate radical NO3, Chem. Phys. Lett., 2013, 555, 57, https://doi.org/10.1016/j.cplett.2012.10.088 . [all data]

Wang, Yang, et al., 2002
Wang, X.-B.; Yang, W.; Wang, L.-S., Photodetachment and theoretical study of free and water-solvated nitrate anions, NO[sub 3][sup -](H[sub 2]O)[sub n] (n=0--6), J. Chem. Phys., 2002, 116, 2, 561, https://doi.org/10.1063/1.1427067 . [all data]

Jacox and Thompson, 2010
Jacox, M.E.; Thompson, W.E., A, J. Phys. Chem. A, 2010, 114, 14, 4712, https://doi.org/10.1021/jp908028c . [all data]

Friedl and Sander, 1987
Friedl, R.R.; Sander, S.P., Fourier transform infrared spectroscopy of the nitrate radical .nu.2 and .nu.3 bands: absolute line strength measurements, J. Phys. Chem., 1987, 91, 11, 2721, https://doi.org/10.1021/j100295a015 . [all data]

Stanton, 2007
Stanton, J.F., On the vibronic level structure in the NO[sub 3] radical. I. The ground electronic state, J. Chem. Phys., 2007, 126, 13, 134309, https://doi.org/10.1063/1.2715547 . [all data]

Fujimori, Shimizu, et al., 2013
Fujimori, R.; Shimizu, N.; Tang, J.; Ishiwata, T.; Kawaguchi, K., Fourier transform infrared spectroscopy of the ν2 and ν4 bands of NO3, J. Mol. Spectrosc., 2013, 283, 10, https://doi.org/10.1016/j.jms.2012.11.005 . [all data]

Jacox and Thompson, 2008
Jacox, M.E.; Thompson, W.E., The infrared spectroscopy and photochemistry of NO[sub 3] trapped in solid neon, J. Chem. Phys., 2008, 129, 20, 204306, https://doi.org/10.1063/1.3020753 . [all data]

Stanton, 2009
Stanton, J.F., On the vibronic level structure in the NO, Mol. Phys., 2009, 107, 8-12, 1059, https://doi.org/10.1080/00268970902740530 . [all data]

Kawaguchi, Shimizu, et al., 2011
Kawaguchi, K.; Shimizu, N.; Fujimori, R.; Tang, J.; Ishiwata, T.; Tanaka, I., J. Mol. Spectrosc., 2011, 268, 85. [all data]

Simmons, Ichino, et al., 2012
Simmons, C.S.; Ichino, T.; Stanton, J.F., The ν, J. Phys. Chem. Lett., 2012, 3, 15, 1946, https://doi.org/10.1021/jz300721b . [all data]

Beckers, Willner, et al., 2009
Beckers, H.; Willner, H.; Jacox, M.E., Conflicting Observations Resolved by a Far IR and UV/Vis Study of the NO, ChemPhysChem, 2009, 10, 4, 706, https://doi.org/10.1002/cphc.200800860 . [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]

Dixon, Duxbury, et al., 1967
Dixon, R.N.; Duxbury, G.; Mitchell, R.C.; Simons, J.P., The Ultraviolet Absorption Spectrum of the FFormulaCN Radical, Proc. Roy. Soc. (London) A300, 1967, 300, 1462, 405, https://doi.org/10.1098/rspa.1967.0178 . [all data]

Nelson, Pasternack, et al., 1983, 2
Nelson, H.H.; Pasternack, L.; McDonald, J.R., Excited state dynamics of NO3, J. Chem. Phys., 1983, 79, 9, 4279, https://doi.org/10.1063/1.446354 . [all data]

Ishiwata, Tanaka, et al., 1985
Ishiwata, T.; Tanaka, I.; Kawaguchi, K.; Hirota, E., Infrared diode laser spectroscopy of the NO3 ν3 band, J Chem. Phys., 1985, 82, 5, 2196, https://doi.org/10.1063/1.448362 . [all data]

Kawaguchi, Hirota, et al., 1990
Kawaguchi, K.; Hirota, E.; Ishiwata, T.; Tanaka, I., A reinvestigation of the NO3 1492 cm-1 band, J. Chem. Phys., 1990, 93, 2, 951, https://doi.org/10.1063/1.459121 . [all data]

Kawaguchi, Ishiwata, et al., 1991
Kawaguchi, K.; Ishiwata, T.; Tanaka, I.; Hirota, E., Fourier-transform infrared spectroscopy of the NO3 radical, Chem. Phys. Lett., 1991, 180, 5, 436, https://doi.org/10.1016/0009-2614(91)85145-M . [all data]

Hirota, Kawaguchi, et al., 1991
Hirota, E.; Kawaguchi, K.; Ishiwata, T.; Tanaka, I., Vibronic interactions in the NO3 radical, J. Chem. Phys., 1991, 95, 2, 771, https://doi.org/10.1063/1.461083 . [all data]

Ishiwata, Tanaka, et al., 1992
Ishiwata, T.; Tanaka, I.; Kawaguchi, K.; Hirota, E., High-resolution infrared spectroscopy of NO3 in the 2500-cm-1 region, J. Mol. Spectrosc., 1992, 153, 1-2, 167, https://doi.org/10.1016/0022-2852(92)90466-2 . [all data]

Notes

Go To: Top, Gas phase thermochemistry data, Henry's Law data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References

• Symbols used in this document:
  

  EA	Electron affinity
  S°gas,1 bar	Entropy of gas at standard conditions (1 bar)
  d(ln(kH))/d(1/T)	Temperature dependence parameter for Henry's Law constant
  k°H	Henry's Law constant at 298.15K
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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