ComputationalQuantum Chemistry
Sulfanilamide Conformers
Effects of C–N Dihedral Rotation on Stability
Mapped how rotation around the C-N bond affects molecular stability in sulfanilimide, using semi-empirical and DFT energy calculations to build a full picture of the dihedral energy landscape.
Overview
Performed potential-energy scans across the C–N dihedral coordinate using MOPAC and Gaussian 16, characterizing minima, transition states, and the relationship between conformer geometry and electronic stability. Findings inform downstream design of sulfonamide-based pharmacophores.