Details

Autor(en) / Beteiligte

• Salvador, Pedro
• Vos, Eva
• Corral, Inés
• Andrada, Diego M.

Titel

Beyond the Classical Electron‐Sharing and Dative Bond Picture: Case of the Spin‐Polarized Bond

Ist Teil von

• Angewandte Chemie International Edition, 2021-01, Vol.60 (3), p.1498-1502

Auflage

International ed. in English

Ort / Verlag

Germany: Wiley Subscription Services, Inc

Erscheinungsjahr

2021

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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 NaBH3− cluster is presented. According to the analysis NaBH3− 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. Conventional chemical bonding analysis distinguishes between two situations: electron sharing and donor‐acceptor. However, a third scenario is possible where the bond suffers spin polarization. Discussed here is the case of NaBH3−, better classified as a spin‐polarized bond. A simple model to distinguish between these bonding types is provided.