Boron Oxide B₅O₆ ^- Cluster as a Boronyl-Based Inorganic Analog of Phenolate Anion.

ABSTRACT: Boron oxide clusters have structural richness and exotic chemical bonding. We report a quantum chemical study on the binary B₅O₆ ^- cluster, which is relatively oxygen-rich. A global structural search reveals planar C _2v (¹A₁) geometry as the global minimum structure, featuring a heteroatomic hexagonal B₃O₃ ring as its core. The three unsaturated B sites are terminated by two boronyl (BO) groups and an O^- ligand. The B₅O₆ ^- cluster can be faithfully formulated as B₃O₃(BO)₂O^-. This structure is in stark contrast to that of its predecessors, C _s B₅O₅ ^-

SUBMITTER: Gao SJ 

PROVIDER: S-EPMC9024314 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature