Modelling UV/Vis spectroscopy using density functional theory

Wickham, Katherine (2020) Modelling UV/Vis spectroscopy using density functional theory. PhD thesis, University of Nottingham.

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UV/Vis spectroscopy is a key analytical tool to establish information about how molecules interact with light. Naturally this can provide interesting insight into how molecules can be used as dyes and catalysts for example. This work examines the results of UV/Vis spectroscopy with Density Functional Theory (DFT) to understand processes at a finer level. A key focus is the vibrational structure of UV/Vis spectra and how these can be recreated using DFT.

The systems examined are broad but tied together by the presence of planar aromatic structures, which have strong UV/Vis spectra due to being highly conjugated. They can be split into three different types of system; the first were diimide based complexes with uses in molecular machines, the second were smaller polyaromatic hydrocarbons and the final type of system are gold-based complexes with central aromatic platforms.

The computed spectra were compared to experimental results to further enhance the understanding of the experimental spectra and confirm the validity of the computational approach

Item Type: Thesis (University of Nottingham only) (PhD)
Supervisors: Besley, Elena
Besley, Nicholas
Keywords: UV/Vis spectroscopy, Density Functional Theory, Planar aromatic structures
Subjects: Q Science > QD Chemistry > QD450 Physical and theoretical chemistry
Faculties/Schools: UK Campuses > Faculty of Science > School of Chemistry
Item ID: 60314
Depositing User: Wickham, Katherine
Date Deposited: 31 Jul 2020 04:40
Last Modified: 31 Jul 2022 04:30

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