RT Journal Article
T1 Nature of the Hydrogen Bond Enhanced Halogen Bond
A1 Portela García de Blas, Susana
A1 Fernández López, Israel
AB 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 operates as a halogen bond donor and a hydrogen bond acceptor. This enhancement is the result of both stronger electrostatic and orbital interactions between the XB donor and the XB acceptor, which indicates a significant degree of covalency in these halogen bonds. In addition, the halogen bond strength can be easily tuned by modifying the electron density of the aryl group of the XB donor as well as the acidity of the hydrogen atoms responsible for the hydrogen bond.
PB MDPI
SN 1420-3049
YR 2021
FD 2021
LK https://hdl.handle.net/20.500.14352/7486
UL https://hdl.handle.net/20.500.14352/7486
LA eng
NO MINECO and MICIIN
DS Docta Complutense
RD 7 abr 2025