Issue 17, 2016

Biicosahedral metallaboranes: aromaticity in metal derivatives of three-dimensional analogues of naphthalene

Abstract

Consideration of the well-known very stable icosahedral B12H122− as a three-dimensional analogue of benzene was extended by the recent synthesis of the biicosahedral B21H18 as a three-dimensional analogue of naphthalene. The preferred structures of metallaboranes derived from B21H18 have now been examined by density functional theory. The isoelectronic species CpNiB20H17 and CpCoCB19H17 have the 46 skeletal electrons expected by the Wade-Mingos and Jemmis rules for a structure consisting of two face-sharing fused icosahedra. The CpM units in these structures energetically prefer to be located at a meta vertex of the biicosahedron. The analogous ferraboranes CpFeB20H17 with only 44 skeletal electrons also have related biicosahedral structures. The presence of an agostic hydrogen atom bridging an Fe–B edge compensates for the two-electron deficiency in CpFeB20H17 relative to CpNiB20H17. The nucleus-independent chemical shift (NICS) values of these systems indicate them to be strongly aromatic.

Graphical abstract: Biicosahedral metallaboranes: aromaticity in metal derivatives of three-dimensional analogues of naphthalene

Supplementary files

Article information

Article type
Paper
Submitted
23 sep 2015
Accepted
21 des 2015
First published
21 des 2015

Phys. Chem. Chem. Phys., 2016,18, 11707-11710

Biicosahedral metallaboranes: aromaticity in metal derivatives of three-dimensional analogues of naphthalene

A. A. A. Attia, A. Lupan and R. Bruce King, Phys. Chem. Chem. Phys., 2016, 18, 11707 DOI: 10.1039/C5CP05708F

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