dc.contributor.author
Kirste, Burkhard
dc.date.accessioned
2018-06-08T03:44:58Z
dc.date.available
2016-07-23T15:16:43.499Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/15854
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-20041
dc.description.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.
en
dc.format.extent
5 Seiten
dc.rights.uri
http://creativecommons.org/licenses/by/3.0/de/
dc.subject.ddc
500 Naturwissenschaften und Mathematik::540 Chemie::547 Organische Chemie
dc.title
Applications of Density Functional Theory to Theoretical Organic Chemistry
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation
Chemical Sciences Journal, 7: 127
dcterms.bibliographicCitation.doi
10.4172/2150-3494.1000127
dcterms.bibliographicCitation.url
http://www.omicsonline.com/open-access/applications-of-density-functional-theory-to-theoretical-organicchemistry-2150-3494-1000127.pdf
refubium.affiliation
Biologie, Chemie, Pharmazie
de
refubium.affiliation.other
Institut für Chemie und Biochemie / Organische Chemie
refubium.funding
Deutsche Forschungsgemeinschaft (DFG)
refubium.mycore.fudocsId
FUDOCS_document_000000024857
refubium.note.author
Gefördert durch die DFG und den Open-Access-Publikationsfonds der Freien
Universität Berlin.
refubium.resourceType.isindependentpub
no
refubium.mycore.derivateId
FUDOCS_derivate_000000006653
dcterms.accessRights.openaire
open access
