Intermolecular forces in modification III of 1,4-Dithioketo-3,6-diphenyl-pyrrolo-[3,4-c]-pyrrole

DOI
  • MIZUGUCHI Jin
    Department of Applied Physics, Faculty of Engineering, Yokohama National University

Bibliographic Information

Other Title
  • 1,4-ジチオケト-3,6-ジフェニルーピロロ-[3,4-c]-ピロールの第3結晶相における分子間力

Abstract

Due to an intense near-IR absorption, the title compound has recently attracted attention as a material suitable for laser printers and optical disks. The near-IR absorption, however, appears only in modification III characterized by the “bricks in a brick wal1” structure comprising three kinds of molecule-pairs: hydrogen-bond, convex and concave pairs. Intermolecular forces in modification III have been investigated by means of an energy partition analysis of the total energy on the basis of molecular orbital calculations. In the H-bond pair, the orbital overlap and the electrostatic interactions almost equally contribute to the stabilization of the total system. On the other hand, in convex and concave pairs, the intermolecular interactions are found to be purely of electrostatic nature. The present calculation gives us a rough picture how the “bricks in a brick wall” structure is formed in modification III.

Journal

Details 詳細情報について

  • CRID
    1390001204098139520
  • NII Article ID
    130004800499
  • DOI
    10.11370/isjepj.37.67
  • ISSN
    18805108
    0387916X
  • Text Lang
    ja
  • Data Source
    • JaLC
    • CiNii Articles
  • Abstract License Flag
    Disallowed

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