Topological classification of chemical reactions: a new tool to understand and manipulate chemical reactivity

Project: Research project

Project Details

Description

Title: Topological classification of chemical reactions: a new tool to understand and manipulate chemical reactivity

The PI proposes a fundamentally new approach for exploring the quantum mechanical principles of molecules and their reactions by leveraging recent developments in the field of topological physics. This approach has the potential to change the way chemical reactions are understood and manipulated by providing novel tools and concepts for examining the global properties of the potential energy surface using topological methods. Work on the project will focus on three aims: 1) Systematically establishing the use of modern topological concepts such as invariants for molecules; 2) Studying the relationship between changes in topological invariants and reaction dynamics; and 3) Applying the new theory to a model system: cyclization reactions described by the Woodward-Hoffmann rules, to find systematic ways to switch between allowed and forbidden pathways.

A long-term outcome of a successful effort would be new tools to predict and manipulate the outcome of chemical reactions by classifying the global properties of the potential energy surface, e.g. crossing points, seams and higher order saddle points through topological methods. The ability to greatly improve cycle-fatigue of electrocyclization based photoswitches would provide a new framework to drive new innovations in chemical synthesis.

StatusActive
Effective start/end date7/1/246/30/29

Funding

  • Basic Energy Sciences: $875,000.00

Fingerprint

Explore the research topics touched on by this project. These labels are generated based on the underlying awards/grants. Together they form a unique fingerprint.