A Study of Thymine to Support Experimentalists - Interaction Energies and Core Ionisation Energies

Abstract

This thesis aims at investigating the interaction energies between two thymine molecules at different geometries, discussing select wave function based approaches for finding interaction energies, and looking closer at the photochemical dimerisation of two thymine molecules in DNA. The motivation for this study is supporting experimental physicists wanting to investigate the cyclodimerisation of thymine closer. Their results indicate that no such product was attained during their experiments. The theoretical study of the interaction energies calculated here helped explain why. To help explain what the product was core ionisation energies were calculated. These indicate that the product present in the experiments is the most stable tautomeric form of thymine.