Ab initio NMR parameters of BrCH3 and ICH3 with relativistic and vibrational corrections
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F18%3A43915406" target="_blank" >RIV/60461373:22340/18:43915406 - isvavai.cz</a>
Result on the web
<a href="https://www.tandfonline.com/doi/full/10.1080/00268976.2017.1416194" target="_blank" >https://www.tandfonline.com/doi/full/10.1080/00268976.2017.1416194</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/00268976.2017.1416194" target="_blank" >10.1080/00268976.2017.1416194</a>
Alternative languages
Result language
angličtina
Original language name
Ab initio NMR parameters of BrCH3 and ICH3 with relativistic and vibrational corrections
Original language description
This study is focused on two effects identified when NMR parameters are calculated based on first principles. These effects are 1. vibrational correction of properties when using ab initio optimized equilibrium geometry; 2. relativistic effects and limits of using the Flygare equation. These effects have been investigated and determined for nuclear spin-rotation constants and nuclear magnetic shieldings for the CH3Br and CH3I molecules. The most significant result is the difference between chemical shieldings determined based on the ab initio relativistic four-component Dirac-Coulomb Hamiltonian and chemical shieldings calculated using experimental values and the Flygare equation. This difference is approximately 320 ppm and 1290 ppm for 79Br and 127I in the CH3X molecule, respectively.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10406 - Analytical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Molecular Physics
ISSN
0026-8976
e-ISSN
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Volume of the periodical
116
Issue of the periodical within the volume
9
Country of publishing house
GB - UNITED KINGDOM
Number of pages
6
Pages from-to
1192-1197
UT code for WoS article
000430424300010
EID of the result in the Scopus database
2-s2.0-85038617115