Nature of the Hydrogen Bond Enhanced Halogen Bond

The factors responsible for the enhancement of the halogen bond by an adjacent hydrogen bond have been quantitatively explored by means of state-of-the-art computational methods. It is found that the strength of a halogen bond is enhanced by ca. 3 kcal/mol when the halogen donor simultaneously opera...

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Bibliographic Details
Published in:	Molecules
Main Authors:	Susana Portela, Israel Fernández
Format:	Article
Language:	English
Published:	MDPI AG 2021-03-01
Subjects:	halogen bond bonding analysis energy decomposition analysis density functional theory
Online Access:	https://www.mdpi.com/1420-3049/26/7/1885

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