Abstract
The closed-shell halogen bonding interactions have been investigated since last two decades. Though a significant improvement in understanding this kind of weaker noncovalent interactions has been achieved, still a comprehensive understanding is far away. In this regard, the odd-electron halogen bonding involving open-shell radicals provides a new avenue and is in its infancy. This chapter deals with the recent results on odd-electron halogen bonding. The role of the radicals, which hold a significant potential to regioselectivity and interaction energy, is yet to be explored. The rationalization of such interaction between radical and halogen bond donors in terms of regioselectivity, electron-transfer energy, and the involved energy components are challenging issues. Our recent investigations revealed that a few chemical reactivity indices such as Fukui function, electrophilicity index, and chemical hardness provide a reasonable understanding of odd-electron halogen bonding involving several radicals and their bonding counterparts. Here we discuss the conventional odd-electron bonding and its conjecture with odd-electron halogen bonding. Utilizing the chemical reactivity indices, the regioselectivity, interaction strength, and the components of the interaction energy of odd-electron halogen bonding are explained in detail.
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