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DFT-GIAO-NBO and 13C NMR study of the delta-syn-axial effect in 2,4-disubstituted adamantanes

  • Six groups of diastereomeric 2,4-disubstituted adamantanes were studied with DFT-GIAO-NBO (natural orbital analysis) methods. The calculated 13C chemical shifts reproduce well the experimental data. It was found that among all diastereomers, those bearing substituents in -syn-axial positions showed the largest overall deshielding, i.e. the sum of all 13C chemical shifts [;;(13C)] was the greatest and also had the highest delocalization contribution to the molecular energy evaluated with NBO. The higher delocalization energy is proposed to be the origin of the deshielding -syn-axial effect

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Contributor(s):Bozhana Mikhova, Bistra A. Stamboliyska, Andreas Koch, Helmut Duddeck, Erich Kleinpeter
Document Type:Article
Year of first Publication:2008
Year of Completion:2008
Release Date:2017/03/24
Source:Magnetic Resonance in Chemistry. - ISSN 0749-1581. - 46 (2008), 12, S. 1153 - 1157
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert