Effects of Multiple OH/SH Substitution on the H?Bonding/Stability versus Aromaticity of Benzene Rings: From Computational Insights

The computational insights illustrate the intramolecular hydrogen bonding/stability versus aromaticity analyses of a variety several sets multi-substituted OH/SH benzenes using quantifying approaches (NICS, HOMA, PDI, and AIBIC for aromaticity) (Relative Energy, HOMO-LUMO gap, QTAIM, HBSBIC stability/hydrogen bond strength) in framework density function theory (DFT) approach ab initio calculations. NCI-plot technique (3D-isosurface 2D-scattered plot) was used to probe H-bonding interactions involved therein.