Visible light photocatalysis in organic synthesis and mechanistic insights through computational chemistry

Project description

Photoredox catalysis has become a leading research platform for the discovery of novel reaction pathways. It can furnish reactive intermediates that would otherwise be difficult to access under synthetically useful conditions. Its application in organic synthesis has expanded rapidly during the past decades, mostly with organic photocatalysts or those based on Ruthenium and Iridium complexes. Although the physical primary steps of a photocatalysis are well understood, rational design of efficient photocatalysts is still very difficult. To achieve an effective photocatalysis, the exact kinetic, energetic and geometric coupling of electronic and chemical steps is necessary.

This project intends to develop selective photocatalysts that can pave the way to a broader use of solar energy for chemical transformations. Theoretical investigations using advanced computational methods are essential for gaining insights into the electronic structure and reactivity of photocatalysts and intermediates formed during the reaction. The objective is to create computational models that can predict the properties of organic molecules as efficient photocatalysts and provide guidance for synthetic endeavors. Theoretical calculations will offer a valuable complement to experimental techniques for investigating the mechanisms, reactivities and intermediates involved in the reaction.

Prof. Jain’s group at IITD has been working on developing photoredox chemistry for sustainable synthesis and shall lead the project at the synthetic front. The theoretical studies shall be undertaken in Prof. Krenske’s computational chemistry laboratory at UQ.

The major objectives will be:
1.To design and synthesize selective photocatalysts and study their photophysical properties.
2.To develop conditions that enable C-H functionalization of heterocycles in light.
3.To utilise computational modelling to understand the mechanisms and structure/activity relationships of the photocatalytic processes.
4.To develop strategies for sustainable synthetic transformations.
5.To investigate the mechanisms of these redox processes by EPR, CV, UV and fluorescence studies.

Outcomes

Research: This project aims to develop atom- and step-economic methodologies for synthesis and functionalization of organic molecules under sustainable conditions and generate an understanding of their mechanisms through experimental and computational techniques. Substrate selection will be made for the syntheses of building-blocks useful in organic synthesis.

Commercialization: Such building blocks should find applications in the synthesis of pharmaceuticals and materials. Patents related to synthetic protocols and methodology may be anticipated in addition to publications in reputed journals.

Education: The student will gain advanced training in chemical synthesis and catalysis as well as computational chemistry in two locations, which adds value and life experience.

Essential capabilities

Undertaken a Masters level research project in synthetic organic chemistry. Ability for basic interpretation of NMR, IR and MS spectroscopy.

Desireable capabilities

Knowledge of the chemical sciences, especially synthetic organic chemistry and computational chemistry.

Expected qualifications (Course/Degrees etc.)

Master’s degree in Chemistry with at least 60% marks or CGPA of 6.00 on a ten point scale. CSIR-NET or UGC-NET qualified.

Additional information for applicants

note: i-students must have own scholarship to apply (CSIR, UCG-NET, etc)