Validation of Quantum Chemical Calculations for Sulfonamide Geometrical Parameters

  • Akifumi Oda
  • Yu Takano
  • Ohgi Takahashi
Conference paper
Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 26)


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.


Torsion Angle Root Mean Square Deviation Quantum Chemical Method Sulfonamide Derivative B3LYP Calculation 
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The present study was performed under the Cooperative Research Program of the Institute for Protein Research, Osaka University. Parts of the computational results in this research were obtained using supercomputing resources at the Cyberscience Center, Tohoku University; the Research Center for Computational Science, Okazaki; and the Cybermedia Center at Osaka University. Yu Takano is grateful to the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan, for the Grant-in-Aid for Scientific Research on Innovative Areas “Materials Design through Computics” (23104506). Akifumi Oda was supported by a Grant-in-Aid for Scientific Research (23790137) from the Japan Society for the Promotion of Science.


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Copyright information

© Springer Science+Business Media Dordrecht 2012

Authors and Affiliations

  1. 1.Faculty of Pharmaceutical SciencesTohoku Pharmaceutical UniversityAoba-kuJapan
  2. 2.Faculty of Pharmacy, Institute of Medical, Pharmaceutical and Health SciencesKanazawa UniversityKanazawaJapan
  3. 3.Institute for Protein ResearchOsaka UniversitySuitaJapan

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