Publikace na Matematicko-fyzikální fakulta |
2017
Abstrakt
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.