Abstract
The aim of this work is to find a method that makes it possible to simulate the quadrupole resonance parameters of a substance. The simulation results should be verified with measured data and literature data.
To identify the quadrupole resonance parameters it is necessary to determine the electric field gradient at the location of a nucleus. The electric field gradient could be simulated with the Gaussian 09 program for different molecules. The simulated parameters coincide in part very well with the measured results and the literature data. In particular, it was shown that the change of the simulated quadrupole frequencies after the modification of a triphenylbismuth molecule by three chlorine atoms corresponds to the trend of the literature data.
To identify the quadrupole resonance parameters it is necessary to determine the electric field gradient at the location of a nucleus. The electric field gradient could be simulated with the Gaussian 09 program for different molecules. The simulated parameters coincide in part very well with the measured results and the literature data. In particular, it was shown that the change of the simulated quadrupole frequencies after the modification of a triphenylbismuth molecule by three chlorine atoms corresponds to the trend of the literature data.
| Translated title of the contribution | Simulation and characterization of specific test substances for nuclear quadrupole resonance spectroscopy. |
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| Original language | German |
| Qualification | Master of Science |
| Awarding Institution |
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| Supervisors/Advisors |
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| Publication status | Published - 2014 |
Keywords
- nuclear quadrupole resonance spectroscopy
- molecular modeling
- zeeman-splitting
- quadrupole-splitting
- basisset