Svjatenko L. The electronic structure and nuclear magnetic shielding of molecules of alicyclic epoxides and olefins

The object is alicyclic epoxides and olefins; the aim to obtain new data about the structures, electron distributions, magnetic properties of alicyclic epoxides and olefins using theoretical methods. The Hartree-Foka, Mollera-Plesseta second level and density functional theory (PBE1PBE and B3LYP functionals) are methods for calculation of wave function; "gauge independent atomic orbital" and "continue set gauge transformation" are methods for calculation of the values of chemical shifts; the polarisation continue method is method for acount of solution effects. The new approach is development the new atomic basis sets. The regularity in change of chemical shifts of alicyclic epoxides and olefins on molecular structure have been established. Degree of application - the results the work use in analysis of NMR spectra of epoxidic compounds, which have been obtained at the organic chemistry department of DNU in the fild of state scientific themes, as well as in the special courses at the organic and physical chemistry departments of DNU.