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2015 | 127 | 4 | 891-894
Article title

Evaluation of Homolytic Dissociation Energies by Quantum Mechanical Methods

Content
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Languages of publication
EN
Abstracts
EN
In this paper we propose a quantum mechanical evaluation model for homolytic dissociation energies. Using AM1 and PM3 semi-empirical methods we have characterized molecular structures and fragments that resulted from the chemical bond dissociation. Total binding energies were determined for the geometrically optimized molecular structures of fragments that resulted due to the breaking of chemical bonds, as well as for transitional states. The reaction enthalpy and activation energies were correlated with homolytic dissociation energies. Accuracy of the method and application fields of different evaluation modalities were achieved by the intercomparison of obtained values with experimental ones found in literature. More than 74 organic and inorganic compounds were analyzed.
Keywords
EN
Publisher

Year
Volume
127
Issue
4
Pages
891-894
Physical description
Dates
published
2015-04
Contributors
author
  • Horia Hulubei National Institute of Physics and Nuclear Engineering, 30, Reactorului St., Magurele, Ilfov, Romania
author
  • Horia Hulubei National Institute of Physics and Nuclear Engineering, 30, Reactorului St., Magurele, Ilfov, Romania
author
  • Horia Hulubei National Institute of Physics and Nuclear Engineering, 30, Reactorului St., Magurele, Ilfov, Romania
author
  • Horia Hulubei National Institute of Physics and Nuclear Engineering, 30, Reactorului St., Magurele, Ilfov, Romania
References
  • [1] G. Choppin, J.O. Liljenzin, J. Rydberg, C. Ekberg, Radiochemistry and Nuclear Chemistry (Fourth Edition) , Academic Press, 2013, p. 209, doi: 10.1016/B978-0-12-405897-2.00008-2
  • [2] C. Postolache, L. Matei, Radiat. Phys. Chem. 76, 1267 (2007), doi: 10.1016/j.radphyschem.2007.02.075
  • [3] J.J.P. Stewart, J. Comput. Chem. 10, 209 (1989), doi: 10.1002/jcc.540100208
  • [4] M.J.S Dewar, E.G. Zoebisch, E. Healy, J.J.P. Stewart, J. Am.Chem. Soc. 107, 3902 (1985), doi: 10.1021/ja00299a024
  • [5] C. Cojocaru, A. Rotaru, V. Harabagiu, L. Sacarescu, Journal of Molecular Structure 1034, 162 (2013), doi: 10.1016/j.molstruc.2012.08.027
  • [6] T.L. Cottrell, Numerical Values of Bond Dissociation Energies in The Strengths of Chemical Bonds, edited by Butterworths Scientific Publication, London, UK, 1958.
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv127n4004kz
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