In-Depth Theoretical Investigations of Borazine's Aromaticity: Tailoring Electron Delocalization through Substituent Effects.

ABSTRACT: The current study investigates the influence of several R substituents (e.g., Me, SiH₃, F, Cl, Br, OH, NH₂, etc.) on the aromaticity of borazine, also known as the "inorganic benzene". By performing hybrid DFT methods, blended with several computational techniques, e.g., Natural Bond Orbital (NBO), Quantum Theory of Atoms in Molecules (QTAIM), Gauge-Including Magnetically Induced Current (GIMIC), Nucleus-Independent Chemical Shift (NICS), and following a simultaneous evaluation of four different aromaticity indices (para-delocalization index (PDI), multi-centre bond order (MCBO), ring current strength (RCS), and NICS parameters), it is emphasized that the aromatic character of B-substituted (B₃R₃N₃H₃) and N-substituted (B

SUBMITTER: Tomut AC 

PROVIDER: S-EPMC11510063 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature