Premium
Beyond the Classical Electron‐Sharing and Dative Bond Picture: Case of the Spin‐Polarized Bond
Author(s) -
Salvador Pedro,
Vos Eva,
Corral Inés,
Andrada Diego M.
Publication year - 2021
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.202010948
Subject(s) - diradical , chemical physics , chemical bond , bond order , electron , chemistry , dative case , single bond , quantum , cluster (spacecraft) , computational chemistry , physics , crystallography , atomic physics , computer science , crystal structure , quantum mechanics , bond length , group (periodic table) , organic chemistry , linguistics , philosophy , singlet state , excited state , programming language
Chemical bonds are traditionally assigned as electron‐sharing or donor‐acceptor/dative. External criteria such as the nature of the dissociation process, energy partitioning schemes, or quantum chemical topology are invoked to assess the bonding situation. However, for systems with marked multi‐reference character, this binary categorization might not be precise enough to render the bonding properties. A third scenario can be foreseen: spin polarized bonds. To illustrate this, the case of a NaBH 3 − cluster is presented. According to the analysis NaBH 3 − exhibits a strong diradical character and cannot be classified as either electron‐sharing or a dative bond. Elaborated upon are the common problems of popular bonding descriptions. Additionally, a simple model, based on the bond order and local spin indicators, which discriminates between all three bonding situations, is provided.