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

0423040 - ÚCHP 2014 TW eng C - Konferenční příspěvek (zahraniční konf.)
Sýkora, Jan - Storch, Jan - Strašák, Tomáš - Schraml, Jan - Císařová, I.
The Indirect 13C-13C Coupling Constants in Polycyclic Aromatic Compounds and their Correlation to Structural Parameters.
Book of Abstracts. -: -, 2013, PSA-125. ISBN N.
[International Symposium on Novel Aromatic Compounds /15./. Taipei (TW), 28.07.2013-02.08.2013]
Grant CEP: GA TA ČR TA01010646; GA MPO FR-TI3/628
Institucionální podpora: RVO:67985858
Klíčová slova: indirect coupling constant * helicene * X-ray crystallography
Kód oboru RIV: CC - Organická chemie

The indirect spin-spin 13C-13C coupling constants represent unique source of information about the electron distribution between involved nuclei and reflect the carbon-carbon bonding environment. The experimental 1J(C-C) values can be directly correlated to carbon-carbon bond distances determined from XRD in the series naphthalene-[7]helicene. On the other hand, the experimental values of 3J(C-C) correlate reasonably well with the published theoretical study of aromaticity in polycyclic aromatic compounds (HOMA – Harmonic Oscillator Model of Aromaticity, PDI – para-Delocalization Index, NICS – Nucleus-Independent Chemical Shift).
Trvalý link: http://hdl.handle.net/11104/0229120