Nitrogen dioxide

Formula: NO₂
Molecular weight: 46.0055
IUPAC Standard InChI: InChI=1S/NO2/c2-1-3
IUPAC Standard InChIKey: JCXJVPUVTGWSNB-UHFFFAOYSA-N
CAS Registry Number: 10102-44-0
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 oxide; Nitrito; Nitro; Nitrogen peroxide; Azote; Rcra waste number P078; Stickstoffdioxid; Stikstofdioxyde; Nitrogen dioxide (NO2)
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Gas phase ion energetics data

Go To: Top, References, Notes

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
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
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to NO₂⁺ (ion structure unspecified)

Quantity	Value	Units	Method	Reference	Comment
IE (evaluated)	9.586 ± 0.002	eV	N/A	N/A	L
Quantity	Value	Units	Method	Reference	Comment
Proton affinity (review)	141.3	kcal/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	133.9	kcal/mol	N/A	Hunter and Lias, 1998	HL

Electron affinity determinations

EA (eV)	Method	Reference	Comment
2.2730 ± 0.0050	LPES	Ervin, Ho, et al., 1988	B
2.30 ± 0.10	IMRE	Chowdhury, Heinis, et al., 1986	ΔGea(423 K) = -52.6 kcal/mol; ΔSea (estimated) = -0.82 eu.; B
2.275 ± 0.025	LPD	Woo, Helmy, et al., 1981	B
2.36 ± 0.10	LPES	Herbst, Patterson, et al., 1974	B
2.35 ± 0.10	LPD	Smith, Lee, et al., 1979	B
2.40 ± 0.10	CIDT	Tiernan and Wu, 1978	B
2.28 ± 0.10	IMRB	Hughes, Lifschitz, et al., 1973	B
2.380 ± 0.060	IMRB	Dunkin, Fehsenfeld, et al., 1972	B
2.30 ± 0.15	Endo	Lifshitz, Hughes, et al., 1970	B
2.11 ± 0.18	ECD	Chen and Wentworth, 1983	B
2.800 ± 0.050	LPD	Richardson, Stephenson, et al., 1974	See also Pearson, Schaefer, et al., 1974; B
1.800 ± 0.050	LPD	Richardson, Stephenson, et al., 1974	B
<2.59998	IMRB	Ferguson, Dunkin, et al., 1972	B
1.80 ± 0.20	NBIE	Durup, Parlant, et al., 1977	B
2.09999	Endo	Refaey, 1976	B
2.500 ± 0.050	NBIE	Leffert, Jackson, et al., 1973	B
>2.50 ± 0.10	NBIE	Nalley, Compton, et al., 1973	B
2.50 ± 0.10	NBIE	Baeda, 1972	B
2.03998	Endo	Berkowitz, Chupka, et al., 1971	B
2.07 ± 0.24	IMRB	Vogt, 1969	B
3.100 ± 0.050	PD	Warneck, 1969	B
3.90 ± 0.20	EIAE	Tsuda and Hamill, 1964	From MeNO₂, EtNO₂; B
>3.81995	IMRB	Curran, 1962	B
3.9895	SI	Farragher, Page, et al., 1964	The Magnetron method, lacking mass analysis, is not considered reliable.; B

Ionization energy determinations

IE (eV)	Method	Reference	Comment
9.60 ± 0.03	END	Clemmer and Armentrout, 1992	LL
9.586 ± 0.002	LS	Haber, Zwanziger, et al., 1988	LL
11.23	PE	Kimura, Katsumata, et al., 1981	LLK
10.4 ± 0.3	EI	Stephan, Helm, et al., 1980	LLK
≤9.62 ± 0.01	PI	Killgoar, Leroi, et al., 1973	LLK
9.75 ± 0.01	PI	Dibeler and Walker, 1967	RDSH
11.23	PE	Katsumata, Shiromaru, et al., 1982	Vertical value; LBLHLM

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
NO⁺	12.34	O	PI	Dibeler and Walker, 1967	RDSH
O⁺	16.82	NO	PI	Dibeler, Walker, et al., 1967	RDSH

Anion protonation reactions

+ =

By formula: NO₂^- + H⁺ = HNO₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	340.23 ± 0.21	kcal/mol	D-EA	Ervin, Ho, et al., 1988	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	333.73 ± 0.31	kcal/mol	H-TS	Ervin, Ho, et al., 1988	gas phase; B

References

Go To: Top, Gas phase ion energetics data, Notes

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Ervin, Ho, et al., 1988
Ervin, K.M.; Ho, J.; Lineberger, W.C., Ultraviolet Photoelectron Spectrum of NO₂^-, J. Phys. Chem., 1988, 92, 19, 5405, https://doi.org/10.1021/j100330a017 . [all data]

Chowdhury, Heinis, et al., 1986
Chowdhury, S.; Heinis, T.; Grimsrud, E.P.; Kebarle, P., Entropy Changes and Electron Affinities from Gas-Phase Electron Transfer Equilibria: A^- + B = A + B^-, J. Phys. Chem., 1986, 90, 12, 2747, https://doi.org/10.1021/j100403a037 . [all data]

Woo, Helmy, et al., 1981
Woo, S.B.; Helmy, E.M.; Mauk, P.H.; Paszek, A.P., Wide Range Absolute Photodetachment Spectrum of NO₂^-, Phys. Rev. A, 1981, 24, 3, 1380, https://doi.org/10.1103/PhysRevA.24.1380 . [all data]

Herbst, Patterson, et al., 1974
Herbst, E.; Patterson, T.A.; Lineberger, W.C., Laser photodetachment of NO₂-, J. Chem. Phys., 1974, 61, 1300. [all data]

Smith, Lee, et al., 1979
Smith, G.P.; Lee, L.C.; Moseley, J.T., Photodissociation and photodetachment of molecular negative ions. VIII. Nitrogen oxides and hydrates,3500-8250 Å, J. Chem. Phys., 1979, 71, 4034. [all data]

Tiernan and Wu, 1978
Tiernan, T.O.; Wu, R.L.C., Thermochemical Data for Molecular Negative Ions from Collisional Dissociation Thresholds, Adv. Mass Spectrom., 1978, 7A, 136. [all data]

Hughes, Lifschitz, et al., 1973
Hughes, B.M.; Lifschitz, C.; Tiernan, T.O., Electron affinities from endothermic negative-ion charge-transfer reactions. III. NO, NO₂, S₂, CS₂, Cl₂, Br₂, I₂, and C₂H, J. Chem. Phys., 1973, 59, 3162. [all data]

Dunkin, Fehsenfeld, et al., 1972
Dunkin, D.B.; Fehsenfeld, F.C.; Ferguson, F.E., Thermal energy rate constants for the reactions NO₂^- + Cl₂ → Cl₂^-, Cl₂^- + NO₂ Ü Cl^-, HS^- + NO₂ Ü NO₂^-, HS^- + Cl₂ Ü Cl₂^-, and S^- + NO₂ Ü NO₂^-, Chem. Phys. Lett., 1972, 15, 257. [all data]

Lifshitz, Hughes, et al., 1970
Lifshitz, C.; Hughes, B.M.; Tiernan, T.O., Electron Affinities for Endothermic Negative Ion Charge Transfer Reactions: NO₂ and SF₆, Chem. Phys. Lett., 1970, 7, 4, 469, https://doi.org/10.1016/0009-2614(70)80339-6 . [all data]

Chen and Wentworth, 1983
Chen, E.C.M.; Wentworth, W.E., Determination of molecular electron affinities using the electron capture detector in the pulse sampling mode at steady state, J. Phys. Chem., 1983, 87, 45. [all data]

Richardson, Stephenson, et al., 1974
Richardson, J.H.; Stephenson, L.M.; Brauman, J.I., Photodetachment of NO₂-: Experimental evidence for a new isomer, Chem. Phys. Lett., 1974, 25, 318. [all data]

Pearson, Schaefer, et al., 1974
Pearson, P.K.; Schaefer, H.F., III; Richardson, J.H.; Stephenson, L.M.; Brauman, J.I., Three isomers of the NO₂- ion, J. Am. Chem. Soc., 1974, 96, 6778. [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]

Durup, Parlant, et al., 1977
Durup, M.; Parlant, G.; Appell, J.; Durup, J.; Ozenne, J.-B., Translational spectroscopy of neutralization-reionization double collision processes of Ar⁺ ions at keV energies, Chem. Phys., 1977, 25, 245. [all data]

Refaey, 1976
Refaey, K.M.A., Endoergic ion-molecule-Collision Processes of Negative Ions. IV. Collisions of I- on NO₂, N₂O and NO, Int. J. Mass Spectrom. Ion Phys., 1976, 21, 21. [all data]

Leffert, Jackson, et al., 1973
Leffert, C.B.; Jackson, W.M.; Rothe, E.W., Measurement of the electron affinity of NO₂, J. Chem. Phys., 1973, 58, 5801. [all data]

Nalley, Compton, et al., 1973
Nalley, S.J.; Compton, R.N.; Schweinler, H.C.; Anderson, V.E., Molecular electron affinities from collisional ionization of cesium. I. NO, NO₂, and N₂O, J. Chem. Phys., 1973, 59, 4125. [all data]

Baeda, 1972
Baeda, A.P.M., The adiabatic electron affinities of Cl₂, Br₂, I₂, IBr, NO₂, and O₂, Physica, 1972, 59, 541. [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]

Vogt, 1969
Vogt, D., Uber die Energieanhangigkeit und den Mechanismus von Reaktionen bei Stossen Langsamer Negativer Ionen auf Molekule, Int. J. Mass Spectrom. Ion Phys., 1969, 3, 1-2, 81, https://doi.org/10.1016/0020-7381(69)80062-8 . [all data]

Warneck, 1969
Warneck, P., Photodetachment of NO₂^-, Chem. Phys. Lett., 1969, 3, 7, 532, https://doi.org/10.1016/0009-2614(69)85054-2 . [all data]

Tsuda and Hamill, 1964
Tsuda, S.; Hamill, W.H., Ionization Efficiency Measurements by the Retarding Potential Difference Method, Adv. Mass Spectrom., 1964, 3, 249. [all data]

Curran, 1962
Curran, R.K., Formation of NO₂^- by Charge Transfer at Very Low Energies, Phys. Rev., 1962, 125, 3, 910, https://doi.org/10.1103/PhysRev.125.910 . [all data]

Farragher, Page, et al., 1964
Farragher, A.L.; Page, F.M.; Wheeler, R.C., Electron Affinities of the Nitrogen Oxides, Disc. Faraday Soc., 1964, 37, 203, https://doi.org/10.1039/df9643700203 . [all data]

Clemmer and Armentrout, 1992
Clemmer, D.E.; Armentrout, P.B., Direct determination of the adiabatic ionization energy of NO₂ as measured by guided ion-beam mass spectrometry, J. Chem. Phys., 1992, 97, 2451. [all data]

Haber, Zwanziger, et al., 1988
Haber, K.S.; Zwanziger, F.X.; Campos, R.T.; Wiedmann, R.T.; Grant, E.R., Direct determination of the adiabatic ionization potential of NO₂ by multiresonant optical absorption, Chem. Phys. Lett., 1988, 144, 58. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Stephan, Helm, et al., 1980
Stephan, K.; Helm, H.; Kim, Y.B.; Seykora, G.; Ramler, J.; Grossl, M.; Mark, E.; Mark, T.D., Single and double ionization of nitrogen dioxide by electron impact from threshold up to 180 eV, J. Chem. Phys., 1980, 73, 303. [all data]

Killgoar, Leroi, et al., 1973
Killgoar, P.C., Jr.; Leroi, G.E.; Chupka, W.A.; Berkowitz, J., Photoionization study of NO₂. I. The ionization potential, J. Chem. Phys., 1973, 59, 1370. [all data]

Dibeler and Walker, 1967
Dibeler, V.H.; Walker, J.A., Mass spectrometric study of the photoionization of small polyatomic molecules, Advan. Mass Spectrom., 1967, 4, 767. [all data]

Katsumata, Shiromaru, et al., 1982
Katsumata, S.; Shiromaru, H.; Mitani, K.; Iwata, S.; Kimura, K., Photoelectron angular distribution and assignments of photoelectron spectra of nitrogen dioxide, nitromethane and nitrobenzene, Chem. Phys., 1982, 69, 423. [all data]

Dibeler, Walker, et al., 1967
Dibeler, V.H.; Walker, J.A.; Liston, S.K., Mass spectrometric study of photoionization. VII.Nitrogen dioxide and nitrous oxide, J.Res. NBS, 1967, 71A, 371. [all data]

Notes

Go To: Top, Gas phase ion energetics data, References

Symbols used in this document:

AE Appearance energy

EA Electron affinity

IE (evaluated) Recommended ionization energy

Δ_rG° Free energy of reaction at standard conditions

Δ_rH° Enthalpy of reaction at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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AE	Appearance energy
EA	Electron affinity
IE (evaluated)	Recommended ionization energy
Δ_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions