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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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10406 - Analytical chemistry

Result continuities

  • Project

  • 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

  • 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