Theoretical investigation of the solvent effect of pyrazinic acid

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Abstract

The solvent effect of all the ions and their tautomers and conformers were investigated by the program FORSOL. Solvent polarity dependences of the electronic and binding energies, rotational barriers and equilibrium geometries were calculated for altogether 20 structures. For the pyrazinate ion these calculations were completed with the investigation of the atom-solvaton (image charge in the solvent) distance dependences of the mentioned properties.

Original languageEnglish
Pages (from-to)39-44
Number of pages6
JournalJournal of Molecular Liquids
Volume45
Issue number1-2
DOIs
Publication statusPublished - Mar 1990

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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