Журнал химических наук

Applications of Density Functional Theory to Theoretical Organic Chemistry

Abstract

Burkhard Kirste

An overview of applications of density functional theory (KS/DZVP-GGA, demon2k, or B3LYP/6-311G(d,p), Gaussian 09) to a wide range of problems in theoretical organic chemistry with examples is given, namely thermodynamic properties, geometries (bullvalene), charges (glycine cation), dipole moments, electrostatic potential (acetyl chloride and acetamide), spectroscopy (IR/Raman: acetaldehyde, UV/Vis: polyenes, NMR: thujone and EPR: Koelsch’s radical), gas phase acidities and pKa values (substituted benzoic acids), supramolecular chemistry (quinhydrone complex), and reaction pathways.