Theoretical study of the effects of substituents (F, Cl, Br, CH, and CN) on the aromaticity of borazine.

This paper presents a theoretical study of the effects of substituents (F, Cl, Br, CH, and CN) on the aromaticity of borazine (BNH), using density functional theory (DFT) and the Hartree-Fock (HF) method. The calculations to optimize the geometries, structural properties, and vibrational frequencies were performed using the same 6-311G(d,p) and 6-311++G(d,p) basis sets, comparing the methods with experimental results. In the analysis of the NICS values, it was found that that replacing the hydrogen atoms by halogen atoms (F, Cl, and Br) and CH reduced the aromaticity of the borazine molecule, while use of the CN group resulted in NICS values (0.