Cover Feature: Rare Spin Avoided σ-σ Diradical Planar Tetracoordinate Boron Cluster: A Proto-Star for Planar Pentacoordination (ChemPhysChem 18/2023) |
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Authors: | Namrata Gohain Abhik Bordoloi Amlan J Kalita Dr Ankur K Guha |
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Institution: | Advanced Computational Chemistry Centre, Cotton University, Panbazar, Guwahati, Assam, INDIA-, 781001 |
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Abstract: | We report a global planar star-like cluster B3Li3 featuring three planar tetracoordinate boron centres with a rare spin avoided σ-σ diradical character. The cluster was found to be stable towards dissociation into different fragments. The spin density was found to be localized solely on the three boron atoms in the molecular plane. This spin avoided σ-σ diradical character leads to the extension of the coordination number to yield a neutral B3Li3H3 and a cationic B3Li3H3+ cluster with three planar pentacoordinate boron centres in their global minimum structures. The planar geometry of the aninonic B3Li3H3? cluster is slightly higher in energy. The planar global clusters were found to maintain planarity in their ligand protected benzene bound complexes, B3Li3(Bz)3, B3Li3H3(Bz)3 and B3Li3H3(Bz)3+ with high ligand dissociation energies offering candidature for experimental detection. |
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Keywords: | Boron cluster hypercoordinated NICS sigma diradical |
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