Author ORCID Identifier

https://orcid.org/0000-0002-8000-1454

Date of Award

8-10-2021

Degree Type

Thesis

Degree Name

Master of Science (MS)

Department

Chemistry

First Advisor

Samer Gozem

Second Advisor

Kathryn Grant

Third Advisor

Gregory Poon

Abstract

UV-visible absorption bands are typically characterized by their wavelengths and their intensities. Absorption intensities in experiments are typically reported as extinction coefficients, while in computational chemistry they are more often reported as oscillator strengths (ƒ). The two quantities are related, although this relation is complicated by various broadening effects in experiments that are not usually accounted for in computations. While quantum mechanical methods for the computation of ƒ (ƒcomp) are widely available, experimental oscillator strengths (ƒexp) are rarely reported. In this study, we describe a protocol to systematically fit and integrate experimental UV-visible spectra. We then apply this protocol to derive ƒexp for one-hundred small to medium-sized organic molecules. The corresponding ƒcomp are then obtained with density functional theory (DFT). By expressing experimental and computed absorption strengths using a common unit, we can quantify the accuracy of ƒcomp.

Appendix B.4.xlsx (105 kB)
This spreadsheet contains the computed excited state energies, state numbers, and oscillator strengths for all 100 organic molecules.

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Available for download on Thursday, July 21, 2022

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