Applications of Density Functional Theory to Theoretical Organic Chemistry
Institute of Chemistry and Biochemistry, Freie University of Berlin, Germany
- Corresponding Author:
- Burkhard Kirste
Institute of Chemistry and Biochemistry
Freie University of Berlin, Germany
E-mail: [email protected]
Received Date: May 02, 2016; Accepted Date: May 18, 2016; Published Date: May 25, 2016
Citation: Kirste B (2016) Applications of Density Functional Theory to Theoretical Organic Chemistry. Chem Sci J 7:127. doi:10.4172/2150-3494.1000127
Copyright: © 2016 Kirste B. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
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.