864720-65-0

Basic information

• Product Name: [dichlorobis(2-phenylphenolate)titanium(IV)]
• CAS NO: 864720-65-0
• Molecular Weight: 457.192
• Mol File: 864720-65-0.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: [dichlorobis(2-phenylphenolate)titanium(IV)](CAS DataBase Reference)
• NIST Chemistry Reference: [dichlorobis(2-phenylphenolate)titanium(IV)](864720-65-0)
• EPA Substance Registry System: [dichlorobis(2-phenylphenolate)titanium(IV)](864720-65-0)

Safety Data

• Hazardous Substances Data: 864720-65-0(Hazardous Substances Data)

Upstream product

• 7550-45-0 titanium tetrachloride 
• 90-43-7 2-Phenylphenol 

Relevant articles and documents

Synthesis, structure, coordination expansion and theoretical modelling of dichlorobis(phenoxo) titanium(IV) complexes

Thermalisation of TiCl4 and two equivalents of a phenol in toluene is found to be the best preparative method for quantitative yields of a variety of dichlorobis(phenoxo) complexes. [TiCl2(OC 6H4CMe3-4)2] (1) is monomeric in benzene, a phenoxo-bridged dimer in the solid state and undergoes coordination expansion with 4,4′-dimethyl-2,2′-bipyridine (dmbipy) to give [TiCl2(OC6H4CMe3-4) 2(dmbipy)] (2). Also monomeric are [TiCl2(OC 6H2Me3-2,4,6)2] (3) and [TiCl 2(OC6H3iPr2-2,6)2] (5) which expand their coordination with dmbipy to give [TiCl2(OC 6H2Me3-2,4,6)2(dmbipy)] (4) and [TiCl2(OC6H3iPr2-2,6) 2(dmbipy)] (6). In contrast [TiCl2(OC6H 2{CMe3}2-2,6-Me-4)2] (7) is only partially formed by the thermolysis reaction and does not coordinatively expand with dmbipy. [TiCl2(OC6H3Me2-2,4) 2] (8) is monomeric in benzene and reacts to form [TiCl 2(OC6H3Me2-2,4)2(dmbipy)] (9). [TiCl2(OC6H3{CMe3} 2-2,4)2] (10) forms along with the tri-phenoxo complex [TiCl{OC6H3(CMe3)2-2,4} 3]. [TiCl2(OC6H3CMe 3-2-Me-6)2] (11) is monomeric in benzene and forms [TiCl2(OC6H3CMe3-2-Me-6) 2(dmbipy)] (12). 2-Phenylphenol and 1-napthol form [TiCl 2(OC6H4Ph-2)2] (13) and [TiCl 2(OC10H9)2] (14) which are monomeric in benzene. DFT calculations give structural parameters for monomeric [TiCl2(OC6H5)2] (15) in good agreement with the X-ray data for [TiCl2(OC6H 3Me2-2,6)2]. Each oxygen of the phenoxo ligand in 15 acts essentially as a 2π donor to titanium and there is substantial pπ(O)-pπ*(C=C) backbonding with the phenyl ring, which is absent in [TiCl2(OCH3)2] (16). The global minimum for the dimer [(TiCl2{OC6H 5}{μ-OC6H5})2] is in almost perfect agreement with the crystal structure obtained for [(TiCl 2{OC6H5}{μ-OC6H 5})2] or [(TiCl2{OC6H 4CMe3-4}{μ-OC6H4CMe 3-4})2] (1). The dimerisation energy for 15 is -26.2 kJ·mol-1.