Coupling of fluoroborylene ligands in manganese carbonyl chemistry to give a difluorodiborene ligand. (15th May 2019)

• Record Type: Journal Article
• Authors: Xu, Liancai; Li, Qian-shu; King, R. Bruce
• Is Part Of: New journal of chemistry. Volume 43:Number 21(2019)
• Page Start: 8220
• Page End: 8228
• Publication Date: 2019-05-15
• Subjects: Chemistry -- Periodicals; Chimie -- Périodiques; 540
• DOI: 10.1039/c9nj01209e
• Languages: English
• ISSNs: 1144-0546

Abstract

Abstract : A bridging difluorodiborene μ-B2 F2 ligand has been observed in two of the three lowest energy Mn2 (BF)2 (CO)7 structures as well as in the lowest energy Mn2 (BF)2 (CO)6 structure. Abstract : The geometries and energetics of the binuclear fluoroborylene manganese carbonyls Mn2 (BF)2 (CO) n ( n = 8, 7, 6) have been investigated using density functional theory. Coupling of two fluoroborylene ligands to give a bridging difluorodiborene μ-B2 F2 ligand with a relatively long ∼1.9 Å B–B bond has been observed in two of the three lowest energy Mn2 (BF)2 (CO)7 structures as well as the lowest energy Mn2 (BF)2 (CO)6 structure. Higher energy Mn2 (BF)2 (CO)6 structures have two separate bridging BF groups and short MnMn distances of ∼2.3 Å suggesting the formal triple bond required by the 18-electron rule.