4.8 Article

Hexagonal Planar [B6H6] within a [B6H12] Borate Complex: Structure and Bonding of [(Cp*Ti)2(μ-η6 : η6-B6H6)(μ-H)6]

Journal

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 61, Issue 35, Pages -

Publisher

WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202208293

Keywords

Boranes; Hexagonal Ring; Planar; Sandwich Compounds; Titanium

Funding

  1. SERB, New Delhi, India [CRG/2019/001280]
  2. Centre of Excellence on Molecular Materials and Functions under the Institution of Eminence scheme of IIT Madras
  3. SERB-Year of Science Chair
  4. IIT Madras
  5. CSIR
  6. IISc

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This study reports the synthesis of a triple-decker sandwich complex of titanium with a nearly planar six-membered [B6H6] ring. The achievement of the planar structure is attributed to the specific structural pattern and the larger ring size. However, the bond strength is reduced due to significant electron delocalization.
Isolation of planar [B6H6] is a long-awaited goal in boron chemistry. Several attempts in the past to stabilize [B6H6] were unsuccessful due to the domination of polyhedral geometries. Herein, we report the synthesis of a triple-decker sandwich complex of titanium [(Cp*Ti)(2)(mu-eta(6) : eta(6)-B6H6)(mu-H)(6)] (1), which features the first-ever experimentally achieved nearly planar six-membered [B6H6] ring, albeit within a [B6H12] borate. The small deviation from planarity is a direct consequence of the predicted structural pattern of the middle ring in 24 Valence Electron Count (VEC) triple-decker complexes. The large ring size of [B6H6] in 1 brings the metal-metal distance into the bonding range. However, significant electron delocalization from the M-M bonding orbital to the bridging hydrogen and B-B skeleton in the middle decreases its bond strength.

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