93601-02-6

Basic information

• Product Name: W(CO)2(triphenylphosphane)2Br₂
• CAS NO: 93601-02-6
• Molecular Weight: 924.261
• Mol File: 93601-02-6.mol

Chemical Properties

• CAS DataBase Reference: W(CO)2(triphenylphosphane)2Br₂(CAS DataBase Reference)
• NIST Chemistry Reference: W(CO)2(triphenylphosphane)2Br₂(93601-02-6)
• EPA Substance Registry System: W(CO)2(triphenylphosphane)2Br₂(93601-02-6)

Safety Data

• Hazardous Substances Data: 93601-02-6(Hazardous Substances Data)

Upstream product

• 18130-07-9 WBr₂(CO)3(P(C₆H₅)3)2 

Downstream Products

• 147186-71-8 {W(O₂CCF₃)2(CO)2(P(C₆H₅)3)2} 
• 147186-66-1 {WBr(O₂CCF₃)(CO)2(P(C₆H₅)3)2} 
• 156008-81-0 {W(NO₂)2(CO)2(P(C₆H₅)3)2} 
• 80594-70-3 WBr₂(CO)2(CH₃C₆H₄NP(C₆H₅)3)2 
• 168774-08-1 [W(CO)(triphenylphosphane)2(triflate)(2-butyne)2](triflate) 
• 175881-94-4 [WBr(CO)2(P(C₆H₅)3)2(O₂CCH₂NHCOC₆H₅)] 
• 18130-07-9 WBr₂(CO)3(P(C₆H₅)3)2 

Relevant articles and documents

Molecular and electronic structures of two 16-electron complexes of tungsten(II): WBr2(CO)2(C7H8) (C7H8 = Norbornadiene) and WBr2(CO)2(PPh3)2

The previously reported reaction of WBr2(CO)4 with norbornadiene has been reinvestigated and found to give monomeric WBr2(CO)2(C7H8) (1). Compound 1 crystallizes from CH2Cl2 in the monoclinic space group P21/n with lattice dimensions a = 7.506 (7) ?, b = 12.643 (8) ?, c = 12.296 (6) ?, β = 99.60 (7)°, V = 1150 (2) ?3, and Z = 4. The structure was refined to R1 = 0.032 and R2 = 0.038. Compound 1 is a diamagnetic d4 complex having a pseudo-octahedral geometry with its CO ligands trans to each other. Compound 1 also has relatively short W-Br (2.493 (1) and 2.489 (1) ?) bond lengths. Another 16-electron d4 tungsten complex, WBr2(CO)2(PPh3)2 (2), was also structurally characterized. Compound 2 crystallizes in the triclinic space group P1 with lattice dimensions a = 9.418 (5) ?, b = 10.021 (4) ?, c = 19.898 (6) ?, α = 90.54 (3)°, β = 112.80 (3)°, γ = 92.02 (4)°, V = 1730 (1) ?3, and Z = 2. The structure was refined to R1 = 0.064 and R2 = 0.072. Compound 2 has an overall geometry greatly distorted from octahedral. Fenske-Hall type molecular orbital calculations were performed on models of 1 and 2 to determine the principal factors responsible for the removal of t2g orbital degeneracy. The calculational results predict a lowest energy allowed transition between orbitals separated by ca. 3 eV for both 1 and 2. This transition is assigned to visible transitions observed at 565 and 545 nm for 1 and 2, respectively. The calculations indicate that the LUMO-HOMO separation in 1 can be attributed to metal d to CO π* and olefin π* back-donation, which results in the lowering of two orbitals preferentially. In 2 it appears that the strong distortions from octahedral symmetry, especially the P-M-P angle of only 128°, are as important as π bonding in giving the singlet ground state.