110935-27-8

Basic information

• Product Name: {CpFe(CO)2S(C₆H₄-p-CF₃)(CH₃)}I
• CAS NO: 110935-27-8
• Molecular Weight: 496.072
• Mol File: 110935-27-8.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: {CpFe(CO)2S(C₆H₄-p-CF₃)(CH₃)}I(CAS DataBase Reference)
• NIST Chemistry Reference: {CpFe(CO)2S(C₆H₄-p-CF₃)(CH₃)}I(110935-27-8)
• EPA Substance Registry System: {CpFe(CO)2S(C₆H₄-p-CF₃)(CH₃)}I(110935-27-8)

Safety Data

• Hazardous Substances Data: 110935-27-8(Hazardous Substances Data)

Upstream product

• 110935-21-2 CpFe(CO)2(SC₆H₄-p-CF₃) 
• 74-88-4 methyl iodide 

Downstream Products

• 12078-28-3 dicarbonylcyclopentadienyliodoiron(II) 
• 329-14-6 1-(methylsulfanyl)-4-(trifluoromethyl)benzene 

Relevant articles and documents

Destabilizing dπ-pπ orbital interactions and the alkylation reactions of iron(II)-thiolate complexes

For CpFe(CO)2SR (1) (R = C6H4-p-Z; Z = OMe, H, Cl, CF3, NO2) the π-type interaction between formally occupied metal d orbitals and the sulfur lone pair that is principally 3p in character has been modeled with Fenske-Hall molecular orbital calculations and experimentally investigated by gas-phase photoelectron spectroscopy. A calculation for 1 (R = H) predicts that the highest occupied molecular orbital (HOMO) is metal-sulfur antibonding and largely sulfur in character. The observed HOMO ionization energies of 1 correlate with several chemical properties, including the rate of reaction of the thiolate ligand with alkyl halides. Solvent and substituent effects on the reaction rate favor a mechanism involving nucleophilic displacement of the halide by the coordinated thiolate ligand. The nucleophilicity of the coordinated thiolate ligand of 1 is related to the metal-sulfur dπ-pπ antibonding interactions.