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DFT Investigation of the mechanism of hydrogenation by borenium based chiral FLPs

Sharma, Gitanjali 2020. DFT Investigation of the mechanism of hydrogenation by borenium based chiral FLPs. PhD Thesis, Cardiff University.
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Abstract

In this thesis, hydrogenation of olefins and carbonyl compounds by borenium compounds based on camphor scaffolds “Frustrated Lewis Pairs” (FLPs) has been investigated using density functional theory. FLPs provide a novel substitute to the conventional catalysts that are quite expensive and sometimes toxic. The main aim of the present study was to design some new FLPs employing main group elements, as sustainable alternatives to transition metal catalysts for industry. The study has been done in three phases. The first part of the thesis (Chapter-3) deals with the design of chiral intramolecular FLPs. During this study various methods in DFT have been screened to find the most suitable method. M06-2X/6-31G(d) level of theory has been utilized to study the newly designed FLPs. The most stable FLPs were then selected for further studies. In the second part (Chapter-4) selected FLP systems were explored as possible catalyst for the hydrogenation of small achiral molecules of olefins and carbonyl compounds. The results demonstrated that the activation barriers for these reactions were quite moderate. In the third part of the study (Chapter-5), FLPs were used to study the hydrogenation of some prochiral olefins and carbonyls. Stereochemistry of these reactions was also investigated to understand the stereochemical preferences towards the substrate. The results indicated that the FLPs indeed have preference for specific face of the substrate. These observations open up a possibility of further exploration of FLPs for preparation of industrially useful chiral compounds by hydrogenation of prochiral substrates.

Item Type: Thesis (PhD)
Date Type: Completion
Status: Unpublished
Schools: Chemistry
Date of First Compliant Deposit: 16 June 2021
Last Modified: 17 Jun 2021 11:01
URI: http://orca.cardiff.ac.uk/id/eprint/141925

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