Mechanistic Study of Alkene Hydrosilylation Catalyzed by Phenalenyl Based Fe Complex

Ray, Piyali (2022) Mechanistic Study of Alkene Hydrosilylation Catalyzed by Phenalenyl Based Fe Complex. Masters thesis, Indian Institute of Science Education and Research Kolkata.

Text (MS dissertation of Piyali Ray (17MS082)) 17MS082_Thesis_file.pdf - Submitted Version Restricted to Repository staff only Download (1MB)

Abstract

Alkene hydrosilylation is an organic reaction of significant industrial interest. At present, rare heavy metal-based compounds are used as catalysts for this reaction. To reduce the production cost and the environmental impact, earthabundant metals such as iron have been proposed to replace the heavy metals in these catalysts. But the mechanism of alkene hydrosilylation with iron-based catalysts is not well understood. In this dissertation, the catalytic cycle of polymethylhydrosiloxane (PMHS) functionalization by a recently developed (Fe(O, O-PLY)₃) catalyst is studied using computational methods. Electronic structure calculations based on density functional theory have uncovered the thermodynamical stability of individual intermediates and have identified the most energetically favorable pathways for the reaction. This study will provide key insight into the design and understanding of the role of iron-based organometallic catalysts in hydrosilylation reactions.

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