Thymine and Its Derivatives: A Computational Study

Nucleic acid biopolymers include the DNA and RNA molecules. DNA is composed of a sugar deoxyribose,a phosphate group, and an inimitable sequence of the nitrogenous bases adenine (A), guanine (G), cytosine (C), andthymine (T). Thymine is usually only existing in DNA. The chemical properties of thymine and some of its derivativesin which, the oxygen atoms of thymine are replaced with sulfur atoms, have been studied theoretically. The roles ofsulfur atoms on ionization energy, electron affinity, proton affinity and radical reactions of thymine have beeninvestigated. Density functional theory (DFT) has been used to optimize molecular geometries.

Keywords:

Thymine , DFT , Ionization energy , Electron affinity , Proton affinity