Simulation of 129Xe NMR shift of Xe dissolved in benzene

STANDARA, Stanislav; Petr KULHÁNEK; Petr BOUŘ a Michal STRAKA. Simulation of 129Xe NMR shift of Xe dissolved in benzene. In Joint EUROMAR 2010 and 17th ISMAR Conference - A World Wide Magnetic Resonance Conference. 2010.

Základní údaje

Originální název

Simulation of 129Xe NMR shift of Xe dissolved in benzene

Autoři

STANDARA, Stanislav; Petr KULHÁNEK; Petr BOUŘ a Michal STRAKA

Vydání

Joint EUROMAR 2010 and 17th ISMAR Conference - A World Wide Magnetic Resonance Conference, 2010

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Další údaje

Typ výsledku

Konferenční abstrakt

Utajení

není předmětem státního či obchodního tajemství

Odkazy

Book of Abstracts

Označené pro přenos do RIV

Ne

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

NMR;xenon;129Xe chemical shifts;DFT;MD;solvent effects;relativistic effects;BPPT

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Anotace

V originále

The sensitivity of the 129Xe NMR chemical shift to the environment of the Xe atom provides an excellent non-invasive tool for studying electronic and solvent effects, microscopic biological processes, etc. Computational studies help to predict the 129Xe NMR parameters and are very useful in interpretations of the experimental data. In this study, our goal was to demonstrate how the dynamic effects arising from intermolecular interactions of xenon atom with surrounding solvent (here benzene) influence the 129Xe NMR chemical shift. We find out that the 129Xe NMR shifts are strongly influenced by the benzene solvent molecules. MD simulation in combination with the BHandHLYP calculations of the snapshots provides affordable results that can be used for supporting the experiment or serve as a model in more complicated computational studies.