A theory study on the mechanism of hydrosilylation
Yu, Mengting (2022)
Yu, Mengting
2022
All rights reserved. This publication is copyrighted. You may download, display and print it for Your own personal use. Commercial use is prohibited.
Julkaisun pysyvä osoite on
https://urn.fi/URN:NBN:fi:amk-2022060816631
https://urn.fi/URN:NBN:fi:amk-2022060816631
Tiivistelmä
Hydrosilylation is a common method to synthesize new Si - C bonds in organic silicon industry. Platinum catalyst is the most commonly used catalyst in hydrosilylation. Although the comprehensive performance of platinum catalyst is suitable for industrial application, there are also problems such as low catalytic selectivity, many by-products and serious platinum pollution. Therefore, the improvement of platinum catalytic technology is popular study. In this experiment, platinum complex catalysts and intermediates in the hydrosilylation reaction mechanism were explored based on density functional theory. The coordination addition mechanism (Chalk-Harrod mechanism, Lewis’s mechanism, etc.), ion addition mechanism, radical addition mechanism and photocatalytic mechanism were summarized. The basic contents of density functional theory were briefly introduced. Since the insertion of ligands can reduce the generation of platinum-containing intermediates, the experimental part is based on thermodynamic stability and combined with the Chalk-Harrod mechanism to explore the relatively stable platinum intermediate configuration in the addition reaction process, which provides a theoretical basis for the design of high-selection and low-cost platinum catalysts. Due to time reasons, this paper only studied the oxidative addition reaction between platinum complex catalyst and silicon hydrogen bond.