A.R.  Gabitova, A.I.  Kurdyukov, F.M.  Gumerov, E.N.  Ofitserov, 
    DFT Study of Transesterification and Hydrolysis of the Fatty Acid Triglycerides,
Carried Out under Supercritical Fluid Conditions. Analysis of
Thermochemistry and Kinetics,
    Journal of Engineering and Applied Sciences,
    Volume 15,Issue 2,
    2020,
    Pages 460-467,
    ISSN 1816-949x,
    jeasci.2020.460.467,
    (https://makhillpublications.co/view-article.php?doi=jeasci.2020.460.467)
    Abstract: By quantum-chemical simulation using DFT method with B3LYP density functional and
basis 6-311++g(df, p) in the implementation of the program Gaussian16 and subsequent comparison with
calculations data, obtained by using density functional wB97XD/6-311++g(df, p), mechanism of reactions of
transesterification and hydrolysis of fatty acid triglycerides, carried out under supercritical fluid conditions has
been investigated. The energy characteristics of the elementary acts of potential steps for Supercritical Fluid
(SCF) conditions has been calculated, their thermochemical analysis has been given, the rate constants of
elementary acts for the temperature range 300-623 K has been investigated. It is shown that under supercritical
fluid conditions, transesterification and hydrolysis of fatty acid triglycerides with dimer and trimer associates
of alcohol and water in various combinations can proceed by one-step and two-step mechanism.
    Keywords: Kinetics;quantum-chemical simulation;fatty acid triglycerides;supercritical fluid state;transesterification;hydrolysis