Ontology highlight
ABSTRACT:
SUBMITTER: Engelage E
PROVIDER: S-EPMC7154672 | biostudies-literature | 2020 Mar
REPOSITORIES: biostudies-literature
Engelage Elric E Reinhard Dominik D Huber Stefan M SM
Chemistry (Weinheim an der Bergstrasse, Germany) 20200309 17
Halogen-bond donors (halogen-based Lewis acids) have now found various applications in diverse fields of chemistry. The goal of this study was to identify a parameter obtainable from a single DFT calculation that reliably describes halogen-bonding strength (Lewis acidity). First, several DFT methods were benchmarked against the CCSD(T) CBS binding data of complexes of 17 carbon-based halogen-bond donors with chloride and ammonia as representative Lewis bases, which revealed M05-2X with a partial ...[more]