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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:
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 C13H10O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)9.08 ± 0.04eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)882.3kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity852.5kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.62 ± 0.10IMREGrimsrud, Caldwell, et al., 1985«DELTA»Gea(423 K) = -15.3 kcal/mol; «DELTA»Sea (estimated) = +2.0 eu; B
1.110 ± 0.040LPESMaeyama, Yagi, et al., 2008Stated EA is Vertical Detachment Energy. Threshold adiabatic EA appears to be ca. 0.6 eV - JEB; B
0.655 ± 0.087IMREHuh, Kang, et al., 1999«DELTA»G(EA) 343K; anchored to «DELTA»G value. Including anchor «DELTA»S, EA is ca. 0.4 kcal/mol more bound.; B
0.694 ± 0.048IMREFukuda and McIver, 1985«DELTA»Gea(355 K) = -16.7 kcal/mol; «DELTA»Sea = 2.0, est. from data in Kebarle and Chowdhury, 1987; B
0.642 ± 0.052ECDChen and Wentworth, 1983B

Ionization energy determinations

IE (eV) Method Reference Comment
9.4 ± 0.1EIGrutzmacher and Schubert, 1979LLK
9.28EIElder, Beynon, et al., 1976LLK
9.5 ± 0.1EIKrenmayr, Heller, et al., 1974LLK
9.5 ± 0.1EIHeller, Varmuza, et al., 1974LLK
9.46EIBenoit, 1973LLK
9.14 ± 0.03PIIskakov and Potapov, 1971LLK
9.46 ± 0.05EINatalis and Franklin, 1965RDSH
9.35 ± 0.04EIFoffani, Pignataro, et al., 1964RDSH
9.4PITerenin, 1961RDSH
9.05 ± 0.05PEMcAlduff and Bunbury, 1979Vertical value; LLK
9.05PECentineo, Fragala, et al., 1978Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H5+15.67C6H5+COEIBenoit, 1973LLK
C6H5+16.22 ± 0.07?EINatalis and Franklin, 1965RDSH
C7H5O+12.0 ± 0.1C6H5EIGrutzmacher and Schubert, 1979LLK
C7H5O+11.45C6H5EIElder, Beynon, et al., 1976LLK
C7H5O+11.4 ± 0.1C6H5EIHeller, Varmuza, et al., 1974LLK
C7H5O+11.72C6H5EIBenoit, 1973LLK
C7H5O+12.00 ± 0.05C6H5EINatalis and Franklin, 1965RDSH
C12H8+17.48 ± 0.12?EINatalis and Franklin, 1965RDSH
C12H9+15.28 ± 0.05CO+H?EINatalis and Franklin, 1965RDSH
C12H10+12.24 ± 0.13COEINatalis 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]

Grimsrud, Caldwell, et al., 1985
Grimsrud, E.; Caldwell, G.; Kebarle, P., Electron affinities from electron transfer equilibria: A- + B = A + B-, J. Am. Chem. Soc., 1985, 107, 4627. [all data]

Maeyama, Yagi, et al., 2008
Maeyama, T.; Yagi, I.; Fujii, A.; Mikami, N., Photoelectron spectroscopy of microsolvated benzophenone radical anions to reveal the origin of solvatochromic shifts in alcoholic media, Chem. Phys. Lett., 2008, 457, 1-3, 18-22, . [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]

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]

Kebarle and Chowdhury, 1987
Kebarle, P.; Chowdhury, S., Electron affinities and electron transfer reactions, Chem. Rev., 1987, 87, 513. [all data]

Chen and Wentworth, 1983
Chen, E.C.M.; Wentworth, W.E., Determination of molecular electron affinities using the electron capture detector in the pulse sampling mode at steady state, J. Phys. Chem., 1983, 87, 45. [all data]

Grutzmacher and Schubert, 1979
Grutzmacher, H.-F.; Schubert, R., Substituent effects in the mass spectra of benzoyl hetarenes, Org. Mass Spectrom., 1979, 14, 567. [all data]

Elder, Beynon, et al., 1976
Elder, J.F.; Beynon, J.H.; Cooks, R.G., The benzoyl ion. Thermochemistry and kinetic energy release, Org. Mass Spectrom., 1976, 11, 415. [all data]

Krenmayr, Heller, et al., 1974
Krenmayr, P.; Heller, R.; Varmuza, K., Massenspektrometrische untersuchungen an benzophenon und substituierten benzophenonen. I. Ermittlung thermodynamischer grossen, Org. Mass Spectrom., 1974, 9, 998. [all data]

Heller, Varmuza, et al., 1974
Heller, R.; Varmuza, K.; Krenmayr, P., Massenspektrometrische untersuchung des substituenteneffektes bei einfach substituierten benzophenonen, Monatsh. Chem., 1974, 105, 787. [all data]

Benoit, 1973
Benoit, F., The benzoyl cation: The participation of isolated electronic excited states in the dissociation of molecular ions of the form [C6H5COX]+, Org. Mass Spectrom., 1973, 7, 1407. [all data]

Iskakov and Potapov, 1971
Iskakov, L.I.; Potapov, V.K., Photionization and decomposition of benzaldehyde, acetophenone, and benzophenone, High Energy Chem., 1971, 5, 238, In original 265. [all data]

Natalis and Franklin, 1965
Natalis, P.; Franklin, J.L., Ionization and dissociation of diphenyl and condensed ring aromatics by electron impact. II. Diphenylcarbonyls and ethers, J. Phys. Chem., 1965, 69, 2943. [all data]

Foffani, Pignataro, et al., 1964
Foffani, A.; Pignataro, S.; Cantone, B.; Grasso, F., Ionization potentials and substituent effects for aromatic carbonyl compounds, Z. Physik. Chem. (Frankfurt), 1964, 42, 221. [all data]

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

McAlduff and Bunbury, 1979
McAlduff, E.J.; Bunbury, D.L., Photoelectron spectra of some aromatic mono-and di-ketones, J. Electron Spectrosc. Relat. Phenom., 1979, 17, 81. [all data]

Centineo, Fragala, et al., 1978
Centineo, G.; Fragala, I.; Bruno, G.; Spampinato, S., Photoelectron spectroscopy of benzophenone, acetophenone and their ortho-alkyl derivatives, J. Mol. Struct., 1978, 44, 203. [all data]


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