Intermolecular complexes of oleic acid triglyceride with water molecules
K.V. Berezin,1, V.V. Nechaev,2, K.N. Dvoretskiy,3, E.M. Antonova,4, E.T. Shagautdinova,4, E.V. Grabarchuk,4, A.M. Likhter,4
1 Saratov State University, Saratov, Russia;
2 Saratov State Technical University, Saratov, Russia
3 Saratov State Medical University, Saratov, Russia;
4 Astrakhan State University, Astrakhan, Russia
Abstract
B3LYP density functional method with the basis set 6-31G(d), calculations of intermolecular complexes of oleic acid triglyceride with water molecules in the ratio from (1:1) to (1:6) were carried out. Energy parameters of complex formation were calculated. The change in terahertz spectra as the first hydration shell changes is studied.
Speaker
Kirill V. Berezin
Saratov State University
Russia
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