alexa Abstract | Applications of Density Functional Theory to Theoretical Organic Chemistry
ISSN: 2150-3494

Chemical Sciences Journal
Open Access

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Research Article Open Access

Abstract

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.

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Author(s): Burkhard Kirste*

Keywords

DFT, IR, UV/Vis, NMR, EPR, Chemistry and Biochemistry

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