Validation of Quantum Chemical Calculations for Sulfonamide Geometrical Parameters

Abstract

Sulfonamide is one of the most important chemical groups in drug design because sulfonamide derivatives are stable in living cells and water soluble. In this study, we assessed the validity of quantum chemical methods and basis sets for the geometrical parameters of various sulfonamides compared to crystallographic data. Introducing f-type polarization functions into basis sets improved the geometry optimizations using Hartree-Fock, MP2, and B3LYP, indicating that f-type polarization functions play an important role in the description of chemical bonds in sulfonamide derivatives.