Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
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ハロゲン結合の引力の原因と方向性
都築 誠二内丸 忠文
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2015 年 13 巻 6 号 p. 328-329

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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.

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© 2015 日本コンピュータ化学会
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