Czechoslovak Journal of Physics

, Volume 56, Supplement 2, pp B1110–B1115 | Cite as

Proton affinities of simple organic compounds

  • T. Wróblewski
  • L. Ziemczonek
  • K. Szerement
  • G. P. Karwasz


The Restricted Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets has been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for small neutral and protonated alkanes, alcohols, acetic acid, methyl and ethyl acetate, acetone, and acetaldehyde. Calculated values of proton affinities are compared with experimental data.

Key words

proton affinity ionization processes 


  1. [1]
    R. Stewart: The Proton: Appellation to Organic Chemistry. Academic Press, New York 1985.Google Scholar
  2. [2]
    F. A. Carrol: Perspectives on Structure and Mechanism in Organic Chemistry. Brooks-Cole, New York 1998.Google Scholar
  3. [3]
    J. Zhao, R. Zhang, Atmospheric Environment 38 (2004) 2177.CrossRefGoogle Scholar
  4. [4]
    R. A. Kennedy, Ch. A. Mayhew, R. Thomas, P. Watts: Int. J. Mass Spectr. 223–224 (2003) 627.CrossRefGoogle Scholar
  5. [5]
    A. Hansel, N. Oberhofer, W. Lindinger, V. A. Zenevich, G. B. Billing: Int. J. Mass Spectr. 185/186/187 (1999) 559.CrossRefGoogle Scholar
  6. [6]
    D. A. Dixon; S. G. Lias: In: Molecular Structure and Energetics, Vol. 2, Physical Measurements; J. F. Liebman, A. Greenberg, Eds., VCH, Deereld Beach, FL, 1987.Google Scholar
  7. [7]
    M. Meot-Ner: J. Am. Chem. Soc. 101 (1979) 2396.CrossRefGoogle Scholar
  8. [8]
    S. G. Lias, J. F. Liebman and R. D. Levin: J. Phys. Chem. Ref. Data 13 (1984) 695.ADSCrossRefGoogle Scholar
  9. [9]
    L. A. Curtiss, K. Raghavachari and P. A. Pople: J. Chem. Phys. 98 (1993) 1293.CrossRefADSGoogle Scholar
  10. [10]
    J. E. Del Bene: J. Phys. Chem. 87 (1983) 367.CrossRefGoogle Scholar
  11. [11]
    B. J. Smith and L. Radom: J. Phys. Chem. 99 (1995) 6468.CrossRefGoogle Scholar
  12. [12]
    B. S. Jursic: J. Mol. Structure (Theochem) 487 (1999) 193.CrossRefGoogle Scholar
  13. [13]
    S. Hammerum: Chem. Phys. Lett. 300 (1999) 529.CrossRefADSGoogle Scholar
  14. [14]
    T. Wróblewski, L. Ziemczonek, E. Gazda, G. P. Karwasz: Rad. Phys. Chem. 68 (2003) 313.CrossRefADSGoogle Scholar
  15. [15]
    D. A. McQuarrie: Statistical Mechanics, Harper & Row, New York 1976.Google Scholar
  16. [16]
    R. Krishnan, J. S. Binkley, R. Seeger and J. A. Pople: J. Chem. Phys. 72 (1980) 650.CrossRefADSGoogle Scholar
  17. [17]
    T. Wróblewski, L. Ziemczonek, G. P. Karwasz: Czech. J. Phys. 54 (2004) C747.CrossRefGoogle Scholar
  18. [18]
    National Institute of Standards and Technology,

Copyright information

© Institute of Physics, Academy of Sciences of Czech Republic 2006

Authors and Affiliations

  • T. Wróblewski
    • 1
  • L. Ziemczonek
    • 1
  • K. Szerement
    • 1
  • G. P. Karwasz
    • 1
  1. 1.Institute of PhysicsPomeranian Pedagogical AcademySlupskPoland

Personalised recommendations