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
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DOI - Digital Object Identifier
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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
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Czech description
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Classification
Type
O - Miscellaneous
CEP classification
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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