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

ABSTRACT: 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.

SUBMITTER: Salvador P

PROVIDER: S-EPMC7839703 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

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

Salvador Pedro P Vos Eva E Corral Inés I Andrada Diego M DM

Angewandte Chemie (International ed. in English) 20201111 3

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 ...[more]

PMID: 32866305

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