Characterizing screening methods for solar thermal fuel properties of norbornadiene
Research Mentor(s)
Kowalczyk, Tim
Description
Norbornadiene is a promising solar thermal fuel, but its absorption spectrum needs to be red-shifted by adding electron donating and withdrawing groups. However, in decreasing the absorption energy of norbornadiene compounds, we do not want to sacrifice molecular weight, half-life, energy storage, or photoisomerization quantum yield. Thus, with the aim of screening vast libraries of potential substituents, various inexpensive computational methods for characterizing the solar thermal fuel properties of norbornadiene are herein evaluated. Of particular importance is the relationship between quantum yield, energy storage, and the position of the transition state along the reaction coordinate. A better understanding of how these properties interact depends upon a more accurate analysis of the transition state.
Document Type
Event
Start Date
17-5-2018 12:00 AM
End Date
17-5-2018 12:00 AM
Department
Chemistry
Genre/Form
student projects, posters
Subjects – Topical (LCSH)
Organic compounds; Solar thermal energy; Solar collectors
Type
Image
Rights
Copying of this document in whole or in part is allowable only for scholarly purposes. It is understood, however, that any copying or publication of this document for commercial purposes, or for financial gain, shall not be allowed without the author’s written permission.
Language
English
Format
application/pdf
Characterizing screening methods for solar thermal fuel properties of norbornadiene
Norbornadiene is a promising solar thermal fuel, but its absorption spectrum needs to be red-shifted by adding electron donating and withdrawing groups. However, in decreasing the absorption energy of norbornadiene compounds, we do not want to sacrifice molecular weight, half-life, energy storage, or photoisomerization quantum yield. Thus, with the aim of screening vast libraries of potential substituents, various inexpensive computational methods for characterizing the solar thermal fuel properties of norbornadiene are herein evaluated. Of particular importance is the relationship between quantum yield, energy storage, and the position of the transition state along the reaction coordinate. A better understanding of how these properties interact depends upon a more accurate analysis of the transition state.
Comments
Outstanding Poster Award Recipient