Pentacene

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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:
L - Sharon G. Lias

Data compiled as indicated in comments:
MM - Michael M. Meot-Ner (Mautner)
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

Quantity Value Units Method Reference Comment
IE (evaluated)6.63 ± 0.05eVN/AN/AL

Electron affinity determinations

EA (eV) Method Reference Comment
1.392 ± 0.043IMRECrocker, Wang, et al., 1993ΔGea(584 K) = -31.2 kcal/mol; ΔSea (estimated) = -1.5 eu (anthracene, Chowdhury, Heinis, et al., 1986); B

Gas basicity at 298K

Gas basicity (review) (kcal/mol) Reference Comment
199.8Dell'Erba, Gruttadauria, et al., 2000T = 300K; Equilibrium constants and ΔG from forward/reverse rate constant ratio. T = 300 K nominal FTICR temperature; MM

Ionization energy determinations

IE (eV) Method Reference Comment
6.61EIStahl and Maquin, 1984LBLHLM
6.64PEClark, Brogli, et al., 1972LLK
6.74 ± 0.01PEBoschi, Murrell, et al., 1972LLK
6.6 ± 0.1EIGallegos, 1968RDSH
6.61CTSKuroda, 1964RDSH
6.62CTSBriegleb, 1964RDSH
6.23CTSMatsen, 1956RDSH
6.61 ± 0.02PESchmidt, 1977Vertical value; LLK

References

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

Crocker, Wang, et al., 1993
Crocker, L.; Wang, T.B.; Kebarle, P., Electron Affinities of Some Polycyclic Aromatic Hydrocarbons, Obtained from Electron-Transfer Equilibria, J. Am. Chem. Soc., 1993, 115, 17, 7818, https://doi.org/10.1021/ja00070a030 . [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]

Dell'Erba, Gruttadauria, et al., 2000
Dell'Erba, C.; Gruttadauria, M.; Mugnoli, A.; Noto, R.; Novi, M.; Occhiucci, G.; Petrillo, G.; Spinelli, D., Gas-phase and solution basicities of some 2,6-dialkylphenyl ketones: A comparative analysis, Tetrahedron, 2000, 56, 4565. [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]

Clark, Brogli, et al., 1972
Clark, P.A.; Brogli, F.; Heilbronner, E., The π-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]

Gallegos, 1968
Gallegos, E.J., Mass spectrometry and ionization energies of some condensed-ring aromatic and heterocyclic compounds, J. Phys. Chem., 1968, 72, 3452. [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]

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]

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]


Notes

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