Determining the Effect of Substituents on the Stereoselectivity of 4π Disrotatory Ring Closing Reactions

Files

Citation

Stein, Rachel, “Determining the Effect of Substituents on the Stereoselectivity of 4π Disrotatory Ring Closing Reactions,” Scholar@Simmons, accessed August 12, 2020, https://beatleyweb.simmons.edu/scholar/items/show/470.

Title

Determining the Effect of Substituents on the Stereoselectivity of 4π Disrotatory Ring Closing Reactions

Creator

Stein, Rachel

Date

2020

Description

In order for any chemical reaction to occur, the reactant molecule must overcome an energy barrier before it can transform into the products. This energy barrier, called the activation energy, can be reached by using either heat or light. These reactions are called thermal and photochemical reactions respectively. Thermal reactions are often performed at more extreme conditions and can produce more waste, so my lab is studying photochemical reactions as a greener alternative.

The 4π disrotatory ring closing reaction that I am analyzing is working towards the development of organic photovoltaics, or solar cells, and is also helping scientists understand photochemical reactions in general. I am working to create a reactivity model so that scientists can predict the products produced. This involves using computational methods, including density functional theory (DFT), and complete active space self-consistent field (CASSCF), to explore the mechanism of the reaction. At this point I have computed photophysical properties of the reaction, and have started analyzing the reactant molecules on the excited state. This summer I will continue working on excited state calculations to create the reactivity model.

Video available upon request.

Subject

Theoretical Chemistry; Environmental Applications; Computer Modeling; Photochemistry; Organic Chemistry

Publisher

Simmons University (Boston, Mass.)

Rights

Material from the Simmons University Archives collections are made available for study purposes only. For more information, or to request rights to reproduce or reuse any material, contact the the Simmons University Archives at archives@simmons.edu.

Format

mp4 video

Language

English

Type

Undergraduate Symposium
Project Discipline: Chemistry