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Validation of Quantum Chemical Calculations for Sulfonamide Geometrical Parameters

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Quantum Systems in Chemistry and Physics

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 26))

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.

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Acknowledgments

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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Authors and Affiliations

  1. Faculty of Pharmaceutical Sciences, Tohoku Pharmaceutical University, Aoba-ku, Sendai, 981-8558, Japan

    Akifumi Oda & Ohgi Takahashi

  2. Faculty of Pharmacy, Institute of Medical, Pharmaceutical and Health Sciences, Kanazawa University, Kanazawa, Ishikawa, 920-1192, Japan

    Akifumi Oda

  3. Institute for Protein Research, Osaka University, Suita, Osaka, 565-0871, Japan

    Yu Takano

Authors
  1. Akifumi Oda
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  2. Yu Takano
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  3. Ohgi Takahashi
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Corresponding author

Correspondence to Akifumi Oda .

Editor information

Editors and Affiliations

  1. , Division of Mathem. and Physical Science, Kanazawa University, Kanazawa, 920-1192, Japan

    Kiyoshi Nishikawa

  2. Laboratoire de Chimie Physique, rue Pierre et Marie Curie 11, Paris, 75005, France

    Jean Maruani

  3. Dept. Quantum Chemistry, Uppsala University, Uppsala, Sweden

    Erkki J. Brändas

  4. Inst. Matemáticas y Física, Fundamental (IMAFF), CSIC Madrid, C/ Serrano 123, Madrid, 28006, Spain

    Gerardo Delgado-Barrio

  5. Dept. Chemistry, Michigan State University, Chemistry Building, East Lansing, 48824, Michigan, USA

    Piotr Piecuch

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© 2012 Springer Science+Business Media Dordrecht

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Oda, A., Takano, Y., Takahashi, O. (2012). Validation of Quantum Chemical Calculations for Sulfonamide Geometrical Parameters. In: Nishikawa, K., Maruani, J., Brändas, E., Delgado-Barrio, G., Piecuch, P. (eds) Quantum Systems in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 26. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-5297-9_17

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