Molecular Dynamics in Selected Polyaromatic Compounds Monitored by Measurement of Selected Structural Parameters

0449012 - ÚCHP 2016 IT eng C - Conference Paper (international conference)
Sýkora, Jan - Strašák, Tomáš - Blechta, Vratislav - Dračínský, Martin - Císařová, I.
Molecular Dynamics in Selected Polyaromatic Compounds Monitored by Measurement of Selected Structural Parameters.
Conference Program. -: -, 2015, s. 161. ISBN N.
[Small Molecule NMR Conference - SMASH 2015. Baveno (IT), 20.09.2015-23.09.2015]
R&D Projects: GA ČR GA15-12719S
Institutional support: RVO:67985858 ; RVO:61388963
Keywords : theoretical results * polycyclic aromatic compounds * NMR spectroscopy
Subject RIV: CC - Organic Chemistry

The electronic structure of these compounds is studied mainly by theoretical approaches.[2] The theoretical results can be compared and also correlated to some experimentally accessible parameters (e.g. aromaticity vs spin-spin coupling constants and/or bond lengths). The experimental data reflecting current electron distribution between given atoms can be obtained either by detail X-ray structure analysis and/or by NMR spectroscopy. The results can be mutually compared and reveal the key differences in the electronic structures adopted by these molecules in the liquid and solid state. The DFT calculations can explain intra and intermolecular effects leading to different structures in solid and liquid state.
Permanent Link: http://hdl.handle.net/11104/0250597