Soft Crystal Force Field for Reproducing the Crystal Structures of Aryl Gold Isocyanide Complexes

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Author(s)

    • NAKAYAMA Naofumi
    • CONFLEX Corporation, Shinagawa Center Bldg. 6F, 3-23-17 Takanawa, Minato-ku, Tokyo 108-0074, Japan
    • OBATA Shigeaki
    • CONFLEX Corporation, Shinagawa Center Bldg. 6F, 3-23-17 Takanawa, Minato-ku, Tokyo 108-0074, Japan
    • HORI Yoshikazu
    • Department of Computer Science and Engineering, Toyohashi University of Technology, 1-1 Tempaku- cho, Toyohashi, Aichi 441-8580, Japan
    • GOTO Hitoshi
    • CONFLEX Corporation, Shinagawa Center Bldg. 6F, 3-23-17 Takanawa, Minato-ku, Tokyo 108-0074, Japan|Department of Computer Science and Engineering, Toyohashi University of Technology, 1-1 Tempaku- cho, Toyohashi, Aichi 441-8580, Japan
    • SEKI Tomohiro
    • Division of Applied Chemistry and Frontier Chemistry Center (FCC), Hokkaido University, Sapporo, Hokkaido 060-8628, Japan
    • ITO Hajime
    • Division of Applied Chemistry and Frontier Chemistry Center (FCC), Hokkaido University, Sapporo, Hokkaido 060-8628, Japan

Abstract

<p>Force field parameters around Au atom that have been lacking in standard parameter set of the MMFF94s were temporarily determined to reproduce the molecular crystal structure of phenyl(phenylisocyanide)gold(I) complex by classical force field calculations. It was confirmed that two polymorphic forms optimized by CONFLEX software with these parameters are in good agreement with the experimental structures. Application of the parameters to other derivatives also gives good results but the Au..Au distances in some crystal structures are longer than those of the experimental. Therefore, further optimization of these parameters will be required.</p>

Journal

  • Journal of Computer Chemistry, Japan

    Journal of Computer Chemistry, Japan 17(3), 155-157, 2018

    Society of Computer Chemistry, Japan

Codes

  • NII Article ID (NAID)
    130007503976
  • Text Lang
    ENG
  • ISSN
    1347-1767
  • Data Source
    J-STAGE 
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