A systematic study was performed to examine the possibilities of the B3LYP DFT method in a dgdzvp full-electron basis and of the method including a pseudopotential for iodine compounds. The full-electron basis generally gives better agreement for X-I bond lengths and reaction enthalpies of iodination of organic compounds and equally good agreement in calculations of the IR vibrations of the X-I bond length compared with the studies using the pseudopotential. The full-electron basis also allows adequate calculations of the quadrupole coupling constants of iodine atoms and is generally characterized by smaller computing times.
- DFT B3LYP/dgdzvp and B3LYP/6-311G(d) quantum-chemical methods
- Quantum chemistry
ASJC Scopus subject areas
- Inorganic Chemistry
- Physical and Theoretical Chemistry
- Materials Chemistry