The Indirect Spin-Spin 13C-13C Coupling Constants in Polycyclic Aromatic Compounds and Their Correlation to Structural Parameters

0384636 - ÚCHP 2013 IE eng C - Konferenční příspěvek (zahraniční konf.)
Sýkora, Jan - Storch, Jan - Strašák, Tomáš - Schraml, Jan
The Indirect Spin-Spin 13C-13C Coupling Constants in Polycyclic Aromatic Compounds and Their Correlation to Structural Parameters.
Book of Abstracts. -: -, 2012, 74 /221TU/. ISBN N. ISSN 1877-7058.
[Magnetic Resonance Conference EUROMAR 2012. Dublin (IE), 29.06.2012-01.07.2012]
Grant CEP: GA TA ČR TA01010646
Institucionální podpora: RVO:67985858
Klíčová slova: polycyclic aromatic compounds * structural parameters
Kód oboru RIV: CC - Organická chemie

Here we would like to present interconnection between the structural parameters gained by theoretical approaches with the experimentally accessible data. Especially, we focus on the indirect spin-spin 13C-13C interaction constants, that represent unique source of information on the electron distribution within involved atoms and reflect the carbon-caron bonding environment as the measurement of the nJ(C-C) at natural abundance became feasible using the modern NMR instruments in a reasonable time. The theoretical prediction of the nJ(C-C) coupling constants was done using DFT calculation (B3PW91/6-311++G(d,p)) which provides an excellent agreement with the experimental values. The experimental values are further correlated to the carbon-carbon bond lenghts and angles, that are accessible by single crystal X-ray crystallography.
Trvalý link: http://hdl.handle.net/11104/0214213