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Molecular Dynamics in Selected Polyaromatic Compounds Monitored by Measurement of Selected Structural Parameters
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SYSNO ASEP 0449012 Document Type C - Proceedings Paper (int. conf.) R&D Document Type The record was not marked in the RIV Title Molecular Dynamics in Selected Polyaromatic Compounds Monitored by Measurement of Selected Structural Parameters Author(s) Sýkora, Jan (UCHP-M) RID, ORCID, SAI
Strašák, Tomáš (UCHP-M) RID, ORCID, SAI
Blechta, Vratislav (UCHP-M) RID, ORCID, SAI
Dračínský, Martin (UOCHB-X) RID, ORCID
Císařová, I. (CZ)Source Title Conference Program. - - : -, 2015 - ISBN N Pages s. 161 Number of pages 1 s. Publication form Online - E Action Small Molecule NMR Conference - SMASH 2015 Event date 20.09.2015-23.09.2015 VEvent location Baveno Country IT - Italy Event type WRD Language eng - English Country IT - Italy Keywords theoretical results ; polycyclic aromatic compounds ; NMR spectroscopy Subject RIV CC - Organic Chemistry R&D Projects GA15-12719S GA ČR - Czech Science Foundation (CSF) Institutional support UCHP-M - RVO:67985858 ; UOCHB-X - RVO:61388963 Annotation 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. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2016
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