Benzene, 1-chloro-3-nitro-

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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:
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
1.28 ± 0.10IMREChowdhury, Heinis, et al., 1986ΔGea(423 K) = -28.8 kcal/mol; ΔSea (estimated) = -1.7 eu.; B
1.258 ± 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
<1.380 ± 0.050PDMock and Grimsrud, 1989B
1.258 ± 0.048IMREFukuda and McIver, 1985ΔGea(355 K) = -28.4 kcal/mol; ΔSea =-1.7, est. from data in Chowdhury, Heinis, et al., 1986; B

Ionization energy determinations

IE (eV) Method Reference Comment
9.9 ± 0.1EIBrown, 1970RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H4Cl+12.0 ± 0.1NO2EIBrown, 1970RDSH
C6H4OCl+10.3 ± 0.1NOEIBrown, 1970RDSH


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

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

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, . [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, . [all data]

Mock and Grimsrud, 1989
Mock, R.S.; Grimsrud, E.P., Gas-Phase Electron Photodetachment Spectroscopy of the Molecular Anions of Nitroaromatic Hydrocarbons at Atmospheric Pressure, J. Am. Chem. Soc., 1989, 111, 8, 2861, . [all data]

Fukuda and McIver, 1985
Fukuda, E.K.; McIver, R.T., Jr., Relative electron affinities of substituted benzophenones, nitrobenzenes, and quinones. [Anchored to EA(SO2) from 74CEL/BEN], J. Am. Chem. Soc., 1985, 107, 2291. [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]


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