Benzene, 1-methoxy-4-nitro-

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Reaction 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.

Data compiled by: John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

Nitrogen oxide anion + Benzene, 1-methoxy-4-nitro- = (Nitrogen oxide anion • Benzene, 1-methoxy-4-nitro-)

By formula: NO2- + C7H7NO3 = (NO2- • C7H7NO3)

Quantity Value Units Method Reference Comment
Δr20.5 ± 2.0kcal/molTDAsGrimsrud, Chowdhury, et al., 1986gas phase
Quantity Value Units Method Reference Comment
Δr12.6 ± 2.0kcal/molTDAsGrimsrud, Chowdhury, et al., 1986gas phase

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

Electron affinity determinations

EA (eV) Method Reference Comment
0.91 ± 0.10IMREChowdhury and Kebarle, 1986ΔGea(423 K) = -20.3 kcal/mol; ΔSea (estimated) = -2.0 eu.; B
0.872 ± 0.087IMREHuh, Kang, et al., 1999ΔG(EA) 343K; anchored to ΔG value. Including anchor ΔS, EA is ca. 0.4 kcal/mol more bound.; B

Ionization energy determinations

IE (eV) Method Reference Comment
8.79PEBehan, Johnstone, et al., 1976LLK
8.6 ± 0.1PEEgdell, Green, et al., 1975LLK
9.0 ± 0.1EIBrown, 1970RDSH
9.07PEKobayashi and Nagakura, 1975Vertical value; LLK
9.08 ± 0.01PEBernardi, Distefano, et al., 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C7H7O+11.6 ± 0.1NO2EIBrown, 1970RDSH
C7H7O2+10.0 ± 0.1NOEIBrown, 1970RDSH

Ion clustering 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: John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Nitrogen oxide anion + Benzene, 1-methoxy-4-nitro- = (Nitrogen oxide anion • Benzene, 1-methoxy-4-nitro-)

By formula: NO2- + C7H7NO3 = (NO2- • C7H7NO3)

Quantity Value Units Method Reference Comment
Δr20.5 ± 2.0kcal/molTDAsGrimsrud, Chowdhury, et al., 1986gas phase
Quantity Value Units Method Reference Comment
Δr12.6 ± 2.0kcal/molTDAsGrimsrud, Chowdhury, et al., 1986gas phase

UV/Visible spectrum

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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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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Additional Data

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Source Lang (editor), 1965
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 19991
Instrument Unicam SP 500
Melting point 54

References

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, UV/Visible spectrum, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Grimsrud, Chowdhury, et al., 1986
Grimsrud, E.P.; Chowdhury, S.; Kebarle, P., Gas Phase Reactions of NO2- with Nitrobenzenes and Quinones. Electron Transfer, Clusters, and Formation of Phenoxide and Quinoxide Negative Ions. Use of NO2 as a NICI Reagent Gas., Int. J. Mass Spectrom. Ion Proc., 1986, 68, 1-2, 57, https://doi.org/10.1016/0168-1176(86)87068-9 . [all data]

Chowdhury and Kebarle, 1986
Chowdhury, S.; Kebarle, P., Electron affinities of di- and tetracyanoethylene and cyanobenzenes based on measurements of gas-phase electron transfer equilibria, J. Am. Chem. Soc., 1986, 108, 5453. [all data]

Huh, Kang, et al., 1999
Huh, C.; Kang, C.H.; Lee, H.W.; Nakamura, H.; Mishima, M.; Tsuno, Y.; Yamataka, H., Thermodynamic stabilities and resonance demand of aromatic radical anions in the gas phase, Bull. Chem. Soc. Japan, 1999, 72, 5, 1083-1091, https://doi.org/10.1246/bcsj.72.1083 . [all data]

Behan, Johnstone, et al., 1976
Behan, J.M.; Johnstone, R.A.W.; Bentley, T.W., An evaluation of empirical methods for calculating the ionization potentials of substituted benzenes, Org. Mass Spectrom., 1976, 11, 207. [all data]

Egdell, Green, et al., 1975
Egdell, R.; Green, J.C.; Rao, C.N.R., Photoelectron spectra of substituted benzenes, Chem. Phys. Lett., 1975, 33, 600. [all data]

Brown, 1970
Brown, P., Kinetic studies in mass spectrometry. IX. Competing [M-NO2] and [M-NO] reactions in substituted nitrobenzenes. Approximate activation energies from ionization and appearance potentials, Org. Mass Spectrom., 1970, 4, 533. [all data]

Kobayashi and Nagakura, 1975
Kobayashi, T.; Nagakura, S., Photoelectron spectra of nitrophenols and nitroanisoles, J. Electron Spectrosc. Relat. Phenom., 1975, 6, 421. [all data]

Bernardi, Distefano, et al., 1975
Bernardi, F.; Distefano, G.; Mangini, A.; Pignataro, S.; Spunta, G., Photoelectron spectra of substituted anisoles thioanisoles, J. Electron Spectrosc. Relat. Phenom., 1975, 7, 457. [all data]

Lang (editor), 1965
Lang (editor), L., Absorption Spectra in the Ultraviolet and Visible Region, 1965, 6, 19. [all data]


Notes

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