XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Validation of quantum chemical methods for geometrical optimizations of sulfonamide derivatives
Akifumi Oda,1,2 Yu Takano2 and Ohgi Takahashi1
1Faculty of Pharmaceutical Sciences, Tohoku Pharmaceutical University, Japan
2Institute for Protein Research, Osaka University, Japan
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.


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