Open AccessDiscrimination of the mechanistic hypotheses for two- and three-component cross-coupling reactions by using mathematical modeling of the differential selectivity patterns
Author(s) -
Alexander F. Schmidt,
Е. В. Ларина,
Elena V. Vidyaeva,
Н. А. Лагода,
Alexander F. Schmidt
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1847/1/012055
Subject(s) - sonogashira coupling , component (thermodynamics) , coupling reaction , realization (probability) , coupling (piping) , catalysis , chemistry , differential (mechanical device) , biochemical engineering , computer science , selectivity , combinatorial chemistry , palladium , organic chemistry , mathematics , thermodynamics , materials science , physics , engineering , metallurgy , statistics
Distinguishing between several probable mechanistic hypotheses for complex catalytic reactions is a very complicated task. The main cause of such complication is the simultaneous realization of several consecutive-parallel processes under the reactions proceeding including side reactions with the participation of a catalyst. Under these circumstances, using kinetic studies of the reactions can provide unique possibilities to discriminate alternative mechanistic proposals. To achieve the goal, we offer to use the studies of the differential selectivity of such complex reactions by analysing possible correspondence of its patterns to different mathematical models describing alternative mechanistic hypotheses. Using this approach the fine mechanistic details of the catalytic cycles of two-component cross-coupling Suzuki-Miyaura and Mizoroki-Heck reactions as well as of three-component Sonogashira-type reaction coupling have been established.