Properties of Halogen Atoms Related to the Electrostatic Origin of Halogen Bonding: Basic Aspects and Some Applications

摘要

Halogen bonding is an attractive intermolecular interaction of a covalently-bonded halogen atom with a negatively charged atom of a neighboring molecule. In the present study, the electrostatic aspect of this halogen bonding is examined. It is shown that an electric quadrupole with a significant magnitude of positive zz component Θ_(zz) is an intrinsic property of a halogen atom with the p_x~2p_y~2p_z electronic configuration, and reasonably explains some important characteristics of the halogen bonding. The situations of some simple halogen-containing molecules and other related molecules are shown as examples. The substituent effects for halobenzene derivatives and the properties of some realistic supramolecular systems are also discussed.