Background:
Summary of Methods Used
Simple Example:
Theory
The Vibrations
Research Topics:
Fatty Acid Methyl Esters (FAMEs)
School of Chemistry
The Queen's University of Belfast
Non-Planar Porphyrins
The next few pages will give an introduction to my research using DFT methods to study Non-Planar Porphyrins like this Tetra-tert-Butyl Porphyrin molecule.
Although this looks like a very complex molecule, it's based on the much simpler molecule - free base porphine.
These are a very widely studied class of compounds and they're found in natural systems, but a huge range of synthetic porphyrins are also known and they provide a rich research area becuase it's simple to tune the properties of a particular porphyrin by changing it's chemical structure.
Both the ground and excited state properties of these molecules are of interest.
In the ground state in natural systems they’re involved in electron transfer, O2 transport etc. and there has been a lot of work done to mimic these functions.
In the excited state there is much research to try to mimic photosynthetic systems e.g. chlorophyll.
Away from mimicking nature, they are used for entirely new applications e.g. in photodynamic therapy and other tetrapyrroles also used for data storage.
