The Correlation between Indirect Spin-Spin 13C-13C Coupling Constants and Bond Lengths in Polycyclic Aromatic Compounds

0384634 - ÚCHP 2013 FR eng C - Conference Paper (international conference)
Sýkora, Jan - Storch, Jan - Schraml, Jan - Strašák, Tomáš
The Correlation between Indirect Spin-Spin 13C-13C Coupling Constants and Bond Lengths in Polycyclic Aromatic Compounds.
Program and Abstracts. -: -, 2012, 19 /P19/. ISBN N.
[A Conference on Diffraction, Modelling and Magnetic Resonance. Versailles (FR), 10.10.2012-13.10.2012]
R&D Projects: GA TA ČR TA01010646
Institutional support: RVO:67985858
Keywords : polycyclic aromatic compounds * structural parameters * crystallography
Subject RIV: CC - Organic Chemistry
http://www.smarter3.uvsg.fr/

Here we would like to present interconnection between the experimentally accessible data and the structural parameters. We focus on the indirect spin-spin 13C-13C interaction constants, that represent unique source of information on the electron distribution between involved atoms and reflect the carbon-caron bonding environment. The experimental values of 1J can be correlated to the carbon-carbon bond lenghts and angles, that are accessible by single crystal X-ray crystallography. 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
Permanent Link: http://hdl.handle.net/11104/0214212