Abstract
The ab-initio calculation shows that nitrogen, boron, and sulfur (NBS) containing heterocyclic molecules, i.e., boron-doped thiazole, can behave as a superhalogen with high electron affinity value. In this study, DFT calculation found that the calculated electron affinity/vertical detachment energy of the synthesized dimer-NBS heterocyclic molecules is close to 2 eV. After ligand manipulation on the dimer, new superhalogens developed. Frontier molecular orbitals (FMOs) study helps to understand the variation of the electron affinity of the designed superhalogens. Topological analyses such as bond critical point (BCP), electron localization function (ELF), and AdNDP analysis support the bonding pattern of such heterocycle molecules.
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