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.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry
- Materials Chemistry