1236907-74-6

Basic information

• Product Name: 2,6-bis[1-phenyl-2-(2,4,6-tri-tert-butylphenyl)-2-phosphaethynyl]pyridine
• Synonyms: 2,6-bis[1-phenyl-2-(2,4,6-tri-tert-butylphenyl)-2-phosphaethynyl]pyridine
• CAS NO: 1236907-74-6
• Molecular Weight: 808.123
• Mol File: 1236907-74-6.mol
• Article Data: 3

Chemical Properties

• CAS DataBase Reference: 2,6-bis[1-phenyl-2-(2,4,6-tri-tert-butylphenyl)-2-phosphaethynyl]pyridine(CAS DataBase Reference)
• NIST Chemistry Reference: 2,6-bis[1-phenyl-2-(2,4,6-tri-tert-butylphenyl)-2-phosphaethynyl]pyridine(1236907-74-6)
• EPA Substance Registry System: 2,6-bis[1-phenyl-2-(2,4,6-tri-tert-butylphenyl)-2-phosphaethynyl]pyridine(1236907-74-6)

Safety Data

• Hazardous Substances Data: 1236907-74-6(Hazardous Substances Data)

Upstream product

• 2564-83-2 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical 
• 7677-24-9 trimethylsilyl cyanide 
• 1361229-44-8 [Fe(mesityl)(2,6-bis[1-phenyl-2-(2,4,6-tri-tert-butylphenyl)-2-phosphaethenyl]pyridine)] 
• 119072-55-8 tert-butylisonitrile 
• 201230-82-2 carbon monoxide 
• 1236907-72-4 [FeBr(2,6-bis[1-phenyl-2-(2,4,6-tri-tert-butylphenyl)-2-phosphaethenyl]pyridine)] 
• 5768-24-1 2,6-dibenzoylpyridine 
• 83115-12-2 (2,4,6-tri-tert-butylphenyl)phosphine 

Downstream Products

• 1236907-70-2 [((E,E)-C₅H₃N(C(Ph)P(2,4,6-tri-tert-butylphenyl))2)FeBr₂] 
• 1433796-48-5 [Ru(CO)₂(2,6-bis[1-phenyl-2-(2,4,6-tri-tert-butylphenyl)-2-phosphaethenyl]pyridine)] 
• 1312701-10-2 (2,6-bis[1-phenyl-2-(2,4,6-tri-tert-butylphenyl)-2-phosphaethynyl]pyridine)copper(I) bromide 

Relevant articles and documents

Disproportionation of bis(phosphaethenyl)pyridine iron(I) bromide induced by t BuNC

Redox behavior of Fe(I) complexes bearing a PNP-pincer-type phosphaalkene ligand, 2,6-bis[1-phenyl-2-(2,4,6-tri-tert-butylphenyl)-2-phosphaethenyl]pyridine (BPEP-Ph), is reported. The four-coordinate Fe(I) complex [FeBr(BPEP-Ph)] (1) readily reacts with 1 equiv of tBuNC in toluene at -35 °C to give [FeBr(tBuNC)(BPEP-Ph)] (2) with a 17e configuration. Complex 2 is fairly stable in neat benzene at room temperature, but smoothly undergoes disproportionation in the presence of added tBuNC to afford the Fe(0) complex [Fe(tBuNC)2(BPEP-Ph)] (3) and the Fe(II) complex [FeBr2(tBuNC)4] (4) along with free BPEP-Ph. The single-crystal X-ray diffraction studies of 3 and 4 reveal distorted trigonal bipyramidal and square pyramidal arrangements around Fe, respectively. The yield of 3 increases up to 50%/2 when 2 equiv of tBuNC is added to the system. A disproportionation process involving a 19e intermediate is proposed.

Electronic structure of four-coordinate iron(I) complex supported by a bis(phosphaethenyl)pyridine ligand

A 15-electron iron complex with a formal Fe(I) center, [FeBr(BPEP)] (BPEP) 2,6-bis(1-phenyl-2-phosphaethenyl)pyridine), was prepared by one-electron reduction of the dibromide precursor [FeBr2(BPEP)]. The single-crystal diffraction analysis revealed a distorted trigonal monopyramidal arrangement around the iron center, and SQUID magnetometry established the S) 3/2 ground state. The Moessbauer isomer shift value (δ) 0.59 mm/s) was consistent with a high-spin Fe(I) center of [FeBr(BPEP)]. DFT calculations for a model complex revealed two highly delocalized molecular orbitals formed by bonding and antibonding interactions between the dZ2 (Fe) and π* (BPEP) orbitals. Orbital occupancy analysis demonstrated the electronic structure with a high-spin Fe(I) center. The effective dπ-pπ interaction between iron and BPEP was concluded to be responsible for the highly distorted structure of [FeBr(BPEP)], with its rather uncommon trigonal monopyramidal configuration.