Density functional calculations on heterocyclic compounds. Part 1. Studies of protonations of 5- and 6-membered nitrogen heterocyclics

Péter Mátyus, Kaoru Fuji, Kiyoshi Tanaka

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Density functional calculations at LSD, NLSD/6-31G*, DZVP2 levels were performed on azoles, azines and their protonated forms. Geometries and dipole moments were well described by both global bases. Energies obtained at NLSD(BP)/DZVP2 level are reasonably comparable with high level ab initio and experimental data. For atomic charges, LSD/6-31G* level gave acceptable results.

Original languageEnglish
Pages (from-to)2405-2414
Number of pages10
Issue number8
Publication statusPublished - Feb 21 1994


ASJC Scopus subject areas

  • Biochemistry
  • Drug Discovery
  • Organic Chemistry

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