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

Data compiled as indicated in comments:
MM - Michael M. Meot-Ner (Mautner)
LL - Sharon G. Lias and Joel F. Liebman
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

View reactions leading to C14H10+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)7.891 ± 0.001eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)825.7kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity795.0kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
-0.01 ± 0.040LPESTschurl, Boesl, et al., 2006Extrapolated from EAs of (H2O)n..phenanthrene-.; B
<0.269 ± 0.035ECDWojnarovits and Foldiak, 1981EA is an upper limit: Chen and Wentworth, 1989. G3MP2B3 calculations indicate an EA of ca. -0.05 eV, unbound anion; B
0.3070 ± 0.0070ECDBecker and Chen, 1966B
0.2ECDWentworth and Becker, 1962B

Proton affinity at 298K

Proton affinity (kJ/mol) Reference Comment
820.1Aue, Guidoni, et al., 2000Experimental literature data re-evaluated by the authors using ab initio protonation entropies; MM

Gas basicity at 298K

Gas basicity (review) (kJ/mol) Reference Comment
793.7Aue, Guidoni, et al., 2000Experimental literature data re-evaluated by the authors using ab initio protonation entropies; MM

Ionization energy determinations

IE (eV) Method Reference Comment
7.903PEThantu and Weber, 1993LL
7.87 ± 0.02TRPIGotkis, Oleinikova, et al., 1993LL
7.8914 ± 0.0006LSHager and Wallace, 1988LL
7.89 ± 0.05EQMautner(Meot-Ner), 1980LLK
7.86PEClar and Schmidt, 1979LLK
7.92 ± 0.05PEEland, 1972LLK
7.86 ± 0.01PEBoschi, Murrell, et al., 1972LLK
7.92PERowland, 1971Unpublished result of J.H.D. Eland; LLK
7.91 ± 0.01PEDewar, Haselbach, et al., 1970RDSH
8.08CTSMukherjee, 1969RDSH
7.69SKitagawa, 1968RDSH
7.75PIKitagawa, 1968RDSH
8.03 ± 0.01EINounou, 1966RDSH
8.10 ± 0.04EINatalis and Franklin, 1965RDSH
8.03 ± 0.01EIBonnier, Gelus, et al., 1965RDSH
8.07CTSKuroda, 1964RDSH
7.6CTSBriegleb, 1964RDSH
8.22CTSKinoshita, 1962RDSH
8.25CTSBriegleb, Czekalla, et al., 1961RDSH
8.09CTSBirks and Stifkin, 1961RDSH
8.03EIWacks and Dibeler, 1959RDSH
23.1EIWacks and Dibeler, 1959RDSH
8.03CTSBriegleb and Czekalla, 1959RDSH
8.02CTSMatsen, 1956RDSH
7.91PEAkiyama, Li, et al., 1979Vertical value; LLK
7.85PERuscic, Kovac, et al., 1978Vertical value; LLK
7.86 ± 0.02PESchmidt, 1977Vertical value; LLK
7.86PEClar and Schmidt, 1976Vertical value; LLK
7.87 ± 0.02PEHush, Cheung, et al., 1975Vertical value; LLK
7.92 ± 0.02PEMaier and Turner, 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H4+29. ± 1.?EINounou, 1968RDSH
C9H7+23.9 ± 0.2?EINounou, 1968RDSH
C10H6+20.8 ± 0.32C2H2EINounou, 1968RDSH
C10H6+20.9 ± 0.32C2H2EINatalis and Franklin, 1965RDSH
C11H7+21.1 ± 0.2?EINounou, 1968RDSH
C11H7+21.1 ± 0.3?EINatalis and Franklin, 1965RDSH
C12H7+18.8 ± 0.1?EINounou, 1968RDSH
C12H7+19.63 ± 0.05?EINatalis and Franklin, 1965RDSH
C12H8+11.23C2H2EVALGotkis, Oleinikova, et al., 1993T = 0K; LL
C12H8+14.46C2H2TRPIGotkis, Oleinikova, et al., 1993LL
C12H8+15.7 ± 0.2?EINounou, 1968RDSH
C12H8+16.63 ± 0.05?EINatalis and Franklin, 1965RDSH
C13H7+20.0 ± 0.3?EINounou, 1968RDSH
C14H7+18.2 ± 0.2H2+HEINounou, 1968RDSH
C14H8+16.2 ± 0.2H2EINounou, 1968RDSH
C14H8+18.6 ± 0.1H2EINatalis and Franklin, 1965RDSH
C14H9+11.99HEVALGotkis, Oleinikova, et al., 1993T = 0K; LL
C14H9+14.88HTRPIGotkis, Oleinikova, et al., 1993LL
C14H9+15.5 ± 0.1HEINounou, 1968RDSH
C14H9+16.3 ± 0.1HEINatalis and Franklin, 1965RDSH


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.

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, . [all data]

Tschurl, Boesl, et al., 2006
Tschurl, M.; Boesl, U.; Gilb, S., The electron affinity of phenanthrene, J. Chem. Phys., 2006, 125, 19, 194310, . [all data]

Wojnarovits and Foldiak, 1981
Wojnarovits, L.; Foldiak, G., Electron capture detection of aromatic hydrocarbons, J. Chromatogr. Sci., 1981, 206, 511. [all data]

Chen and Wentworth, 1989
Chen, E.C.M.; Wentworth, W.E., Experimental Determination of Electron Affinities of Organic Molecules, Mol. Cryst. Liq. Cryst., 1989, 171, 271. [all data]

Becker and Chen, 1966
Becker, R.S.; Chen, E., Extension of Electron Affinities and Ionization Potentials of Aromatic Hydrocarbons, J. Chem. Phys., 1966, 45, 7, 2403, . [all data]

Wentworth and Becker, 1962
Wentworth, W.E.; Becker, R.S., Potential Method for the Determination of Electron Affinities of Molecules: Application to Some Aromatic Hydrocarbons., J. Am. Chem. Soc., 1962, 84, 22, 4263, . [all data]

Aue, Guidoni, et al., 2000
Aue, D.H.; Guidoni, M.; Betowski, L.D., Ab initio calculated gas-phase basicities of polynuclear aromatic hydrocarbons, Int. J. Mass Spectrom., 2000, 201, 283. [all data]

Thantu and Weber, 1993
Thantu, N.; Weber, P.M., Dependence of two-photon ionization photoelectron spectra on laser coherence band width, Chem. Phys. Lett., 1993, 214, 276. [all data]

Gotkis, Oleinikova, et al., 1993
Gotkis, Y.; Oleinikova, M.; Naor, M.; Lifshitz, C., Time-independent mass spectra and breakdown graphs. 17. Naphthalene and phenanthrene, J. Phys. Chem., 1993, 97, 12282. [all data]

Hager and Wallace, 1988
Hager, J.W.; Wallace, S.C., Two-laser photoionization supersonic jet mass spectrometry of aromatic molecules, Anal. Chem., 1988, 60, 5. [all data]

Mautner(Meot-Ner), 1980
Mautner(Meot-Ner), M., Ion thermochemistry of low volatility compounds in the gas phase. 3. Polycyclic aromatics: Ionization energies, proton, and hydrogen affinities. Extrapolations to graphite, J. Phys. Chem., 1980, 84, 2716. [all data]

Clar and Schmidt, 1979
Clar, E.; Schmidt, W., Correlations between photoelectron and UV absorption spectra of polycyclic hydrocarbons. The pyrene series, Tetrahedron, 1979, 35, 1027. [all data]

Eland, 1972
Eland, J.H.D., Photoelectron spectra and ionization potentials of aromatic hydrocarbons, Int. J. Mass Spectrom. Ion Phys., 1972, 9, 214. [all data]

Boschi, Murrell, et al., 1972
Boschi, R.; Murrell, J.N.; Schmidt, W., Photoelectron spectra of polycyclic aromatic hydrocarbons, Faraday Discuss. Chem. Soc., 1972, 54, 116. [all data]

Rowland, 1971
Rowland, C.G., Kinetic energy distributions of C12H8 fragment ions in the mass spectra of anthracene, phenanthrene and diphenylacetylene, Intern. J. Mass Spectrom. Ion Phys., 1971, 7, 79. [all data]

Dewar, Haselbach, et al., 1970
Dewar, M.J.S.; Haselbach, E.; Worley, S.D., Calculated and observed ionization potentials of unsaturated polycyclic hydrocarbons; calculated heats of formation by several semiempirical s.c.f. m.o. methods, Proc. Roy. Soc. (London), 1970, A315, 431. [all data]

Mukherjee, 1969
Mukherjee, T.K., Charge-transfer donor abilities of o,o'bridged biphenyls, J. Phys. Chem., 1969, 73, 3442. [all data]

Kitagawa, 1968
Kitagawa, T., Absorption spectra and photoionization of polycyclic aromatics in vacuum ultraviolet region, J. Mol. Spectry., 1968, 26, 1. [all data]

Nounou, 1966
Nounou, P., Etude des composes aromatiques par spectrometrie de masse. I. Mesure des potentials d'ionisation et d'apparition par la methode du potential retardateur et interpretation des courbes d'ionisation differentielle, J. Chim. Phys., 1966, 63, 994. [all data]

Natalis and Franklin, 1965
Natalis, P.; Franklin, J.L., Ionization and dissociation of diphenyl and condensed ring aromatics by electron impact. I. Biphenyl, diphenylacetylene, and phenanthrene, J. Phys. Chem., 1965, 69, 2935. [all data]

Bonnier, Gelus, et al., 1965
Bonnier, J.-M.; Gelus, M.; Nounou, P., Contribution a l'etude de l'effet inductif et de l'effet d'hyperconjugaison dans quelques methylaromatiques, J. Chim. Phys., 1965, 10, 1191. [all data]

Kuroda, 1964
Kuroda, H., Ionization potentials of polycyclic aromatic hydrocarbons, Nature, 1964, 201, 1214. [all data]

Briegleb, 1964
Briegleb, G., Electron affinity of organic molecules, Angew. Chem. Intern. Ed., 1964, 3, 617. [all data]

Kinoshita, 1962
Kinoshita, M., The absorption spectra of the molecular complexes of aromatic compounds with p-bromanil, Bull. Chem. Soc. Japan, 1962, 35, 1609. [all data]

Briegleb, Czekalla, et al., 1961
Briegleb, G.; Czekalla, J.; Reuss, G., Mesomeriemomente und Elektronenuberfuhrungsbanden von Elektronen-donator-akzeptor-komplexen des Chloranils und Tetracyanathylens mit aromatischen Kohlenwasserstoffen, Z. Phys. Chem. (Neue Folge), 1961, 30, 333. [all data]

Birks and Stifkin, 1961
Birks, J.B.; Stifkin, M.A., «pi»-Electronic excitation and ionization energies of condensed ring aromatic hydrocarbons, Nature, 1961, 191, 761. [all data]

Wacks and Dibeler, 1959
Wacks, M.E.; Dibeler, V.H., Electron impact studies of aromatic hydrocarbons. I. Benzene, naphthalene, anthracene, and phenanthrene, J. Chem. Phys., 1959, 31, 1557. [all data]

Briegleb and Czekalla, 1959
Briegleb, G.; Czekalla, J., Die Bestimmung von lonisierungsenergien aus den Spektren von Elektronenubergangskomplexen, Z.Elektrochem., 1959, 63, 6. [all data]

Matsen, 1956
Matsen, F.A., Electron affinities, methyl affinities, and ionization energies of condensed ring aromatic hydrocarbons, J. Chem. Phys., 1956, 24, 602. [all data]

Akiyama, Li, et al., 1979
Akiyama, I.; Li, K.C.; LeBreton, P.R.; Fu, P.P.; Harvey, R.G., Ultraviolet photoelectron studies of polycyclic aromatic hydrocarbons. The ground-state electronic structure of aryloxiranes and metabolites of benzo[a]pyrene, J. Phys. Chem., 1979, 83, 2997. [all data]

Ruscic, Kovac, et al., 1978
Ruscic, B.; Kovac, B.; Klasinc, L.; Gusten, H., Photoelectron spectroscopy of J. Heterocycl. Chem.. Fluorene analogues, Z. Naturforsch. A:, 1978, 33, 1006. [all data]

Schmidt, 1977
Schmidt, W., Photoelectron spectra of polynuclear aromatics. V. Correlations with ultraviolet absorption spectra in the catacondensed series, J. Chem. Phys., 1977, 66, 828. [all data]

Clar and Schmidt, 1976
Clar, E.; Schmidt, W., Correlations between photoelectron and phosphorescence spectra of polycyclic hydrocarbons, Tetrahedron, 1976, 32, 2563. [all data]

Hush, Cheung, et al., 1975
Hush, N.S.; Cheung, A.S.; Hilton, P.R., Binding energies of «pi»- and "lone pair"-levels in mono- and diaza-phenanthrenes and anthracenes: an He(I) photoelectron spectroscopic study, J. Electron Spectrosc. Relat. Phenom., 1975, 7, 385. [all data]

Maier and Turner, 1972
Maier, J.P.; Turner, D.W., Steric inhibition of resonance studied by molecular photoelectron spectroscopy. Part I. Biphenyls, Faraday Discuss. Chem. Soc., 1972, 54, 149. [all data]

Nounou, 1968
Nounou, P., Application of the quasi-equilibrium theory of, mass spectra to large aromatic molecules, Advan. Mass Spectrom., 1968, 4, 551. [all data]


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