ハロゲン結合の引力の原因と方向性

• 都築 誠二

  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

• 内丸 忠文

  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

書誌事項

タイトル別名

• Origin of Attraction and Directionality of Halogen Bond

抄録

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.

収録刊行物

• Journal of Computer Chemistry, Japan

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

  日本コンピュータ化学会

詳細情報

• CRID: 1390001205178409728
• NII論文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
• 本文言語コード: ja
• データソース種別:
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• 抄録ライセンスフラグ: 使用不可