جستجوی مقالات مرتبط با کلیدواژه "bonding" در نشریات گروه "شیمی"

The interaction between a halogen atom and an electron-rich species is known as halogen bonding. Due to its importance in numerous scientific domains, including materials science, drug design, and others, it has attracted considerable interest. Halogen bonding interactions are investigated using experimental characterization methods such X-ray crystallography, NMR spectroscopy, and vibrational spectroscopy. Halogen bonding interactions are also studied theoretically using techniques like quantum mechanical topology (QMT), molecular dynamics simulations, and density functional theory (DFT). Understanding the nature of halogen bonding and its applications in diverse sectors holds great potential for the combination of experimental and theoretical methodologies. This article provides a succinct assessment of different methods for characterizing halogen bonding, emphasizing their significance in deepening our understanding of halogen bonding and its uses in a variety of fields.

DFT and QTAIM computations have been performed on numbers of pure nitrogen cluster speciesi.e. Nn (n = 4, 6) for investigating the structure and bonding. This study is critical since thesemolecules have been nominated as the good synthetic targets of High Energy Materials (HEM).0nthe other hand the decomposition mechanism is closely depends on the bonding pattern. Thislatter concept was searched via modem theory of Atoms in molecules (QTAIM) since theconventional methods were found to be incapable for describing the structure and bond in theseatomic clusters.