Hydrogen-Bonded Dimers of 2-Thiouracil: Insights from Computational Analyses

The dominant roles of hydrogen bond (HB) interactions are known in biologically related systems, in which their characterizations could be considered at a high level of importance. 2-Thiouracil (2TU) is a biologically derived structure with known anti-thyroid pharmaceutical functions. This work investigated formations of hydrogen-bonded dimers of 2TU for providing insights from density functional theory (DFT) based computational analyses. The models were optimized, and their features were evaluated to learn details of interactions for formations of dimers of 2TU. Twelve dimers were found, and their evaluated configurations and features showed different properties for the models. Two types of S…H and O…H interactions were involved in the dimers, in which the hydrophobic hydrogen atoms of 2TU were also involved in interactions with the S and O atoms. The strengths of obtained dimers were different, meaning the dominant roles of relaxations configurations of dimers and strengths of each of involving interactions. But it should be noted that all models were in reasonable levels of energy strengths of formations. As a consequence, the dimers of 2TU could be known with their obtained specifications, and they could be conducted for working in future desirable applications.