Event Title

Characterizing screening methods for solar thermal fuel properties of norbornadiene

Research Mentor(s)

Tim Kowalczyk

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

Comments

Outstanding Poster Award Recipient

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

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May 17th, 12:00 AM May 17th, 12:00 AM

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.