1416734-41-2

Basic information

• Product Name: [Mo₂(η⁵-C₅H₅)₂(μ-CPh)(μ-PCy₂)(μ-COH)]BF₄
• CAS NO: 1416734-41-2
• Molecular Weight: 724.289
• Mol File: 1416734-41-2.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: [Mo₂(η⁵-C₅H₅)₂(μ-CPh)(μ-PCy₂)(μ-COH)]BF₄(CAS DataBase Reference)
• NIST Chemistry Reference: [Mo₂(η⁵-C₅H₅)₂(μ-CPh)(μ-PCy₂)(μ-COH)]BF₄(1416734-41-2)
• EPA Substance Registry System: [Mo₂(η⁵-C₅H₅)₂(μ-CPh)(μ-PCy₂)(μ-COH)]BF₄(1416734-41-2)

Safety Data

• Hazardous Substances Data: 1416734-41-2(Hazardous Substances Data)

Upstream product

• 1282-37-7 ferrocenium(III) tetrafluoroborate 
• 1208114-69-5 [Mo₂(η⁵-C₅H₅)₂(μ-CPh)(μ-PCy₂)(μ-CO)] 
• 7732-18-5 water 
• 775-12-2 diphenylsilane 
• 7337-45-3 N-tert-butylaminoborane 

Relevant articles and documents

Electronic structure and reactivity of the carbyne-bridged dimolybdenum radical [Mo2(η5-C5H5) 2(μ-CPh)(μ-PCy2)(μ-CO)]+

The unsaturated compound [Mo2Cp2(μ-CPh)(μ- PCy2)(μ-CO)] (1, Cp = η5-C5H 5) reacts with trace amounts of water in the presence of [FeCp 2]BF4 to give a mixture of the hydroxycarbyne complex [Mo2Cp2(μ-COH)(μ-CPh)(μ-PCy2)]BF 4 (minor) and the hydroxo complex [Mo2Cp 2(μ-CPh)(OH)(μ-PCy2)(CO)]BF4 (major product), with the latter rapidly rearranging to give the carbene isomer cis-[Mo2Cp2(μ-η1:η3-CHPh) (O)(μ-PCy2)(CO)]BF4 (Mo-Mo = 2.9435(3) A). An analogous reaction takes place with phenol, to give selectively the related phenoxo complex [Mo2Cp2(μ-CPh)(OPh)(μ-PCy 2)(CO)]BF4. In contrast, the reactions of 1 with H 2SiPh2 or H3BNH2tBu in the presence of [FeCp2]BF4 result in the selective H transfer to the O atom of the carbonyl ligand, to give the mentioned hydroxycarbyne complex. All the above reactions can be rationalized by assuming the initial formation of the radical cation [Mo2Cp 2(μ-CPh)(μ-PCy2)(μ-CO)]+ (2), a molecule displaying a somewhat weakened intermetallic bonding (Mo-Mo = 2.537 A vs 2.493 A in 1) and a linear semibridging carbonyl, with both the LUMO and most of the unpaired electron density being located at a single molybdenum atom, with a much smaller distribution over the oxygen atom of the carbonyl ligand, according to density functional theory calculations. As expected, the radical 2 adds rapidly a molecule of nitric oxide to give a diamagnetic product, but spontaneous decarbonylation also takes place to eventually give the 30-electron nitrosyl complex [Mo2Cp 2(μ-CPh)(μ-PCy2)(μ-NO)]BF4. Deprotonation of cis-[Mo2Cp2(μ-η1: η3-CHPh)(O)(μ-PCy2)(CO)]BF4 gives the neutral carbyne complex cis-[Mo2Cp2(μ-CPh)(O)(μ- PCy2)(CO)] (Mo-Mo = 2.8024(5) A), which upon protonation reverts to its carbene precursor, via the corresponding hydroxo complex. Related trans isomers can be prepared through protonation reactions of trans-[Mo 2Cp2(μ-CPh)(O)(μ-PCy2)(CO)] (Mo-Mo = 2.8206(6) A), a complex easily prepared by reacting the dicarbonyl [Mo2Cp2(μ-CPh)(μ-PCy2)(CO)2] with air.