Origin of Attraction and Directionality of Halogen Bond

• TSUZUKI Seiji

  産業技術総合研究所ナノシステム研究部門，〒305-8568茨城県つくば市梅園1-1-1

• UCHIMARU Tadafumi

  産業技術総合研究所ナノシステム研究部門，〒305-8568茨城県つくば市梅園1-1-1

Bibliographic Information

Other Title

• ハロゲン結合の引力の原因と方向性

Abstract

Interaction energies of pyridine complexes with C₆F₅X (X = I, Br, Cl, F and H) were studied by ab initio molecular orbital calculations. The strength of the halogen bonds follow the order Cl < Br < I. The attraction in the halogen bond with the fluorine atom is negligible. The magnitude of the electrostatic interactions is the cause of the halogen dependence of the interaction energy. The magnitude of the directionality of the halogen bonds coincides with the magnitude of the attraction. The halogen bonds of I and Br are highly directional. On the other hand the directionality of the halogen bonds of Cl is low and that for F is negligible. The electrostatic interactions are mainly responsible for the directionality of the halogen bonds.

Journal

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 13 (6), 328-329, 2015

  Society of Computer Chemistry, Japan

Details

• CRID: 1390001205178409728
• NII Article ID: 130004725494
• DOI: 10.2477/jccj.2014-0062
• ISSN: 13473824
• ISSN: 13471767
• Web Site: https://www.jstage.jst.go.jp/article/jccj/13/6/13_2014-0062/_pdf
• Text Lang: ja
• Data Source:
  • JaLC
  • Crossref
  • CiNii Articles
• Abstract License Flag: Disallowed