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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
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
B - John E. Bartmess

View reactions leading to C14H10+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)7.439 ± 0.006eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)877.3kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity846.6kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.530 ± 0.020LPESAndo, Mitsui, et al., 2007B
0.5300 ± 0.0050LPESScheidt and Weinkauf, 1997B
0.60 ± 0.10TDEqHeinis, Chowdhury, et al., 1993«DELTA»Gea(343 K) = -13.2 kcal/mol; «DELTA»Sea = -1.1 eu.; B
0.660 ± 0.060ECDRuoff, Kadish, et al., 1995Revised data, work of Becker and Chen, 1966; B
0.570 ± 0.020ECDLyons, Morris, et al., 1968B
0.5560 ± 0.0080ECDBecker and Chen, 1966B
<0.481 ± 0.039ECDWojnarovits and Foldiak, 1981EA is an upper limit: Chen and Wentworth, 1989.; B
0.41998ECDWentworth and Becker, 1962B

Proton affinity at 298K

Proton affinity (kJ/mol) Reference Comment
869.4Aue, 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
842.7Aue, 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
7.439 ± 0.006LSHager and Wallace, 1988LL
7.47EIStahl and Maquin, 1984LBLHLM
7.43PEKlasinc, Kovac, et al., 1983LBLHLM
7.45 ± 0.05EQMautner(Meot-Ner), 1980LLK
7.47PEStreets and Williams, 1974LLK
7.47SKoch, Otto, et al., 1973LLK
7.40PIAihara and Inokuchi, 1973LLK
7.41 ± 0.05PEEland, 1972LLK
7.47 ± 0.01PEDewar and Goodman, 1972LLK
7.40PEClark, Brogli, et al., 1972LLK
7.47 ± 0.01PEBoschi, Murrell, et al., 1972LLK
7.41PERowland, 1971Unpublished result of J.H.D. Eland; LLK
7.414SKitagawa, 1968RDSH
7.5PIKitagawa, 1968RDSH
7.15SAngus and Morris, 1966RDSH
7.42CTSKuroda, 1964RDSH
7.2CTSFinch, 1964RDSH
7.43CTSBriegleb, 1964RDSH
7.40CTSKinoshita, 1962RDSH
7.4PITerenin, 1961RDSH
7.35CTSBriegleb, Czekalla, et al., 1961RDSH
7.37CTSBirks and Stifkin, 1961RDSH
7.55EIWacks and Dibeler, 1959RDSH
21.1EIWacks and Dibeler, 1959RDSH
7.4CTSFoster, 1959RDSH
7.4CTSBriegleb and Czekalla, 1959RDSH
7.23CTSMatsen, 1956RDSH
7.43 ± 0.03PEKlasinc, Kovac, et al., 1978Vertical value; LLK
7.41 ± 0.02PESchmidt, 1977Vertical value; LLK
7.41PEClar and Schmidt, 1976Vertical value; LLK
7.40PEJongsma, Vermeer, et al., 1975Vertical value; LLK
7.42 ± 0.02PEHush, Cheung, et al., 1975Vertical value; LLK
7.44 ± 0.03PEMarschner and Goetz, 1974Vertical value; LLK
7.40PESchafer, Schweig, et al., 1972Vertical value; LLK


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, https://doi.org/10.1063/1.556018 . [all data]

Ando, Mitsui, et al., 2007
Ando, N.; Mitsui, M.; Nakajima, A., Comprehensive photoelectron spectroscopic study of anionic clusters of anthracene and its alkyl derivatives: Electronic structures bridging molecules to bulk, J. Chem. Phys., 2007, 127, 23, 234305, https://doi.org/10.1063/1.2805185 . [all data]

Scheidt and Weinkauf, 1997
Scheidt, J.; Weinkauf, R., Photodetachment photoelectron spectroscopy of Mass Selected Anions: Anthracene and the Anthracene-H2O Cluster, Chem. Phys. Lett., 1997, 266, 1-2, 201, https://doi.org/10.1016/S0009-2614(96)01512-6 . [all data]

Heinis, Chowdhury, et al., 1993
Heinis, T.; Chowdhury, S.; Kebarle, P., Electron Affinities of Naphthalene, Anthracene and Substituted Naphthalenes and Anthracenes, Org. Mass Spectrom., 1993, 28, 4, 358, https://doi.org/10.1002/oms.1210280416 . [all data]

Ruoff, Kadish, et al., 1995
Ruoff, R.S.; Kadish, K.M.; Boulas, P.; Chen, E.C.M., The relationship between the electron affinities and half-wave reduction potentials of fullerenes, aromatic hydrocarbons, and metal complexes, J. Phys. Chem., 1995, 99, 21, 8843, https://doi.org/10.1021/j100021a060 . [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, https://doi.org/10.1063/1.1727954 . [all data]

Lyons, Morris, et al., 1968
Lyons, L.E.; Morris, G.C.; Warren, L.J., Electron Affinities and the Electron Capture Method for Aromatic Hydrocarbons, J. Phys. Chem., 1968, 72, 10, 3677, https://doi.org/10.1021/j100856a056 . [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]

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, https://doi.org/10.1021/ja00881a014 . [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]

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]

Stahl and Maquin, 1984
Stahl, D.; Maquin, F., Charge-stripping mass spectrometry of molecular ions from polyacenes and molecular orbital theory, Chem. Phys. Lett., 1984, 108, 613. [all data]

Klasinc, Kovac, et al., 1983
Klasinc, L.; Kovac, B.; Gusten, H., Photoelectron spectra of acenes. Electronic structure and substituent effects, Pure Appl. Chem., 1983, 55, 289. [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]

Streets and Williams, 1974
Streets, D.G.; Williams, T.A., Photoelectron spectroscopy of 9,10-dihaloanthracenes, J. Electron Spectrosc. Relat. Phenom., 1974, 3, 71. [all data]

Koch, Otto, et al., 1973
Koch, E.E.; Otto, A.; Radler, K., The absorption spectrum of the anthracene molecule in the vacuum ultraviolet, Chem. Phys. Lett., 1973, 21, 501. [all data]

Aihara and Inokuchi, 1973
Aihara, J.; Inokuchi, H., Ionization potentials of anthracene, Chem. Lett., 1973, 421. [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]

Dewar and Goodman, 1972
Dewar, M.J.S.; Goodman, D.W., Photoelectron spectra of molecules. Part 5.--Polycyclic aromatic hydrocarbons, J. Chem. Soc. Faraday Trans. 2, 1972, 68, 1784. [all data]

Clark, Brogli, et al., 1972
Clark, P.A.; Brogli, F.; Heilbronner, E., The «pi»-orbital energies of the acenes, Helv. Chim. Acta, 1972, 55, 1415. [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]

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

Angus and Morris, 1966
Angus, J.A.; Morris, G.C., Ionization potential of the anthracene molecule from Rydberg absorption bands, J.Mol. Spectry., 1966, 21, 310. [all data]

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

Finch, 1964
Finch, A.C.M., Charge-transfer spectra and the ionization energy of azulene, J. Chem. Soc., 1964, 2272. [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]

Terenin, 1961
Terenin, A., Charge transfer in organic solids, induced by light, Proc. Chem. Soc., London, 1961, 321. [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]

Foster, 1959
Foster, R., Ionization potentials of electron donors, Nature (London), 1959, 183, 1253. [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]

Klasinc, Kovac, et al., 1978
Klasinc, L.; Kovac, B.; Schoof, S.; Gusten, H., Photoelectron spectroscopy of 9-substituted anthracenes, Croat. Chem. Acta., 1978, 51, 307. [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]

Jongsma, Vermeer, et al., 1975
Jongsma, C.; Vermeer, H.; Bickelhaupt, F.; Schafer, W.; Schweig, A., 10-methyl-9-phosphaanthracene, Tetrahedron, 1975, 31, 2931. [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]

Marschner and Goetz, 1974
Marschner, F.; Goetz, H., Korrelation zwischen photoelektronen- und elektronen-spektren. II. Untersuchung aromatischer «pi»-systeme mit modifizierten PPP-SCF-CI-parametern, Tetrahedron, 1974, 30, 3159. [all data]

Schafer, Schweig, et al., 1972
Schafer, W.; Schweig, A.; Bickelhaupt, F.; Vermeer, H., Photoelectron spectroscopy and conjugation. Direct proof of the unusual sequence of the two highest occupied «pi»-molecular orbitals in the phosphorin (phosphabenzene) and the arsenin (arsabenzene) system, Angew. Chem. Int. Ed. Engl., 1972, 11, 924. [all data]


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