On the Importance of Halogen and Chalcogen Bonds in the Solid State of Nucleic Acids: A Combined Crystallographic and Theoretical Perspective

In this work, intra- and intermolecular halogen chalcogen bonds (HlgBs ChBs, respectively) present in the solid state of nucleic acids (NAs) have been studied at RI-MP2/def2-TZVP level theory. To achieve this, a Protein Data Bank (PDB) survey was carried out, revealing series structures which Br/I or S/Se/Te atoms belonging to nucleobases pentose rings were involved noncovalent interactions (NCIs) with electron-rich species. The energetics directionality these NCIs rationalized through computational study, included use Molecular Electrostatic Potential (MEP) surfaces, Quantum Theory Atoms Molecules (QTAIM), Non Covalent Interaction plot (NCIplot) Natural Bonding Orbital (NBO) techniques.