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Structure, Dynamical Behavior, and NMR Spectroscopy of the Phosphate Group

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F17%3A10378301" target="_blank" >RIV/00216208:11320/17:10378301 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Structure, Dynamical Behavior, and NMR Spectroscopy of the Phosphate Group

  • Original language description

    The benchmark study for structural interpretation of the 31P NMR shift and 2J(P,C) NMR spin-spin coupling in the phosphate group was obtained by means of theoretical calculations and the NMR measurements in inner institute collaboration in diethylphosphate (DEP) and 5,5-dimethyl-2-hydroxy-1,3,2-dioxaphosphinane 2-oxide (cDEP). The theoretical calculations work with static (quantum mechanics) and dynamic (molecular dynamic) approach. These results are part of publication. The studies continues. QM adiabatic surfaces are used for calculations of 31P NMR shifts for dynamic approach. The thioderivatives of the phosphates are added in benchmark study. Testing of another functionals than B3LYP is being worked out.

  • Czech name

  • Czech description

Classification

  • Type

    O - Miscellaneous

  • CEP classification

  • OECD FORD branch

    10403 - Physical chemistry

Result continuities

  • Project

    Result was created during the realization of more than one project. More information in the Projects tab.

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Others

  • Publication year

    2017

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů