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Selected Works of Steve Scheiner
Article
Ab Initio Studies of Hydrogen-Bonded Complexes between Uracil and HCl
Journal of Molecular Structure: THEOCHEM (1991)
  • Zdzisław Latajka
  • H. Ratajczak
  • Th. Zeegers-Huyskens
  • Steve Scheiner, Utah State University
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Abstract

Ab initio SCF calculations were performed to investigate the hydrogen-bonding characteristics of the two carbonyl groups of the uracil molecule. The calculated interaction energy of the uracil-HCl complexes shows a strong basis-set dependence and provides no evidence for a significant difference between the two carbonyl groups in terms of intrinsic properties.

Keywords
  • Ab,
  • initio,
  • studies,
  • hydrogen bonds,
  • complexes,
  • uracil,
  • HCl
Disciplines
Publication Date
January 1, 1991
Citation Information
Ab Initio Studies of Hydrogen-Bonded Complexes between Uracil and HCl Z. Latajka, H. Ratajczak, Th. Zeegers-Huyskens, S. Scheiner J. Mol. Struct., Theochem 1991 235, 409-415.