Ontology highlight
ABSTRACT:
SUBMITTER: Franchini D
PROVIDER: S-EPMC7136650 | biostudies-literature | 2020 Apr
REPOSITORIES: biostudies-literature
ChemistryOpen 20200406 4
A detailed Valence Bond-Spin Coupled analysis of a series of halogenated molecules is here reported, allowing to get a rigorous ab initio demonstration of the qualitative models previously proposed to explain the origin of halogen bonding. The concepts of σ-hole and negative belt observed around the halogen atoms in the electrostatic potential maps are here interpreted by analysis of the relevant Spin Coupled orbitals. ...[more]