11136-36-0

Usage

Uses

Used in Chemical Synthesis:
BIS(PENTAMETHYLCYCLOPENTADIENYL)TITANIUM DICHLORIDE is used as an intermediate in the synthesis of troticenyl monophosphanes and [2]troticenophanes with C-P and C-Si bridges. Its unique chemical structure allows for the formation of these complex molecules, which are essential in various chemical and pharmaceutical applications.
Used in Polymer Industry:
In the polymer industry, BIS(PENTAMETHYLCYCLOPENTADIENYL)TITANIUM DICHLORIDE is used as a catalyst for the production of various types of polymers, such as polyolefins. Its ability to initiate and control polymerization reactions leads to the creation of polymers with specific properties, making it a valuable component in the synthesis process.
Used in Catalyst Industry:
BIS(PENTAMETHYLCYCLOPENTADIENYL)TITANIUM DICHLORIDE is also employed as a catalyst in various chemical reactions, including hydrogenation, polymerization, and oligomerization processes. Its unique catalytic properties enable it to facilitate these reactions efficiently, leading to the production of desired products with high yields and selectivity.
Used in Research and Development:
Due to its unique chemical properties and potential applications, BIS(PENTAMETHYLCYCLOPENTADIENYL)TITANIUM DICHLORIDE is often utilized in research and development for the discovery of new materials, catalysts, and chemical processes. Its versatility makes it a valuable tool for scientists and researchers working in various fields, such as materials science, chemistry, and pharmaceuticals.

InChI:InChI=1/2C10H16.2ClH.Ti/c2*1-6-7(2)9(4)10(5)8(6)3;;;/h2*6H,1-5H3;2*1H;/q;;;;+2/p-2/r2C10H16.Cl2Ti/c2*1-6-7(2)9(4)10(5)8(6)3;1-3-2/h2*6H,1-5H3;

Upstream product

• 7647-01-0 hydrogenchloride 
• 51905-34-1 pentamethylcyclopentadienyllithium 
• 7550-45-0 titanium tetrachloride 
• 90823-62-4 (2-methyl-2-butene-1,4-diyl)magnesium 
• 2016-50-4 N,N-dimethyloctylamine hydrochloride 
• 173778-19-3 (C5Me5)2Ti(η(2)-Te2) 
• 100-44-7 benzyl chloride 
• 257892-02-7 (C₅(CH₃)5)2Ti((CH₃)3SiCCCC(Si(CH₃)3)CCSi(CH₃)3) 
• 7758-95-4 lead(II) chloride 
• 75-30-9 2-iodo-propane 
• 626-62-0 Cyclohexyl iodide 
• 31168-87-3 titanium trichloride tris(tetrahydrofuran) 
• 554-68-7 triethylamine hydrochloride 
• 10545-99-0 sulfur dichloride 

Downstream Products

• 12129-06-5 Cp*TiCl₃ 
• 871502-36-2 [(η5-C5Me5)2Ti(η2-SiMe3C2Si(C6H5)2C2Si(CH3)3)] 
• 220680-71-7 [(η(5)-C5Me5)2Ti(η(2)-[phenyl(ethynyl)]ferrocene)] 
• 306996-11-2 [(C₅(CH₃)5)2Ti(OCH₂CH₂SC₆H₅)2] 

Relevant academic research and scientific papers

IR studies at elevated gas pressures. III. Kinetics of the CO induced disproportionation of (C5(CH3)5)2TiX (X=Cl, Br, I)

The disproportionation of Cp*2TiClCO (Cp*=μ5-C5(CH3)5) (formed from Cp*2TiCl and CO in toluene solution) into Cp*2TiCl2 and Cp*2Ti(CO)2 has been studied at CO pressures of between 2 and 90

Preparation, structure, and reactivity of a (pentamethylcyclopentadienyl)titanium dimer bridged by oxygen and tetramethylmethylenecyclopentadienyl

The reaction between Cp*2Ti (Cp* = η5-C5(CH3)5) and N2O in toluene affords [(Cp*Ti)2-μ-(η1:η5-C 5(CH3)4CH2)(μ-O)2] (I). The structure of the product was determined by X-ray diffraction; it crystallizes in the orthorhombic space group Pnma with a = 10.650 (5) A?, b = 15.283 (3) A?, c = 17.064 (8) A?, and Z = 4. The structure was refined to R = 0.048 and Rw = 0.052 for 256 parameters and 1226 observed reflections. The molecule consists of two (η5-C5(CH3)5)Ti units bridged unsymmetrically by two oxygen atoms (Ti(1)-O = 1.961 (3) A? and Ti(2)-O = 1.787 (3) A?) and an η1:η5-C5(CH3) 4CH2 ligand (η1 to Ti(2) and η5 to Ti(1)). The bond distances are in agreement with the description of the C5(CH3)4CH2 bridge as a truly methylenic η1:η5 ligand and not as an η2:η4 olefinic ligand. The Ti(2)-CH2 distance is 2.178 (6) A?; all other C-C and Ti-C distances are normal for Cp*Ti units. The methylenic description of C5(CH3)4CH2 is supported by NMR (δ(CH2) 50.4 in the 13C spectrum) and IR (ν(C-H) 2960, 2900, and 2850 cm-1) spectroscopies and also explains the remarkable stability of I (no reaction with H2, CO, or C2H4) since both titanium atoms are Ti(IV). With HCl, I gives Cp*2TiCl2 and Cp*TiCl3.

Titanocene - 1,4,6-tris(trimethylsilyl)hex-3-ene-1,5-diyne-3-yl complexes - Crystal structures and their retro reaction

The formation of the π-coordinated 1,4,6-tris(trimethylsilyl)hex-3-ene- 1,5-diyne-3-yl ligand at the (TiIII) atom is a general reaction for highly methyl-substituted titanocenes. The retroreaction to 1,4- bis(trimethylsilyl)buta-1,3-diyne is induced by oxidation with PbCl2. Paramagnetic titanocene complexes containing the unsaturated carbyl group which consists of one and half molecule of 1,4-bis(trimethylsilyl)buta-1,3-diyne (BSD) are formed by the reduction of titanocene dichlorides with one molar equivalent of magnesium in the presence of 1.5 molar equivalent BSD in tetrahydrofuran (THF) for titanocene moieties Ti(η5-C 5H5 - nMen)2 (n = 5 (1), 4 (2), and 3 (3)) and Ti{Me2Si(η5-C5Me 4)2} (4). The non-methylated titanocene moiety affords under identical conditions known diamagnetic bis(η5- cyclopentadienyl)-2,4-bis(trimethylsilylethynyl)-3,5-bis(trimethylsilyl) titanacyclopenta-2,4-diene (5) as the major product. Crystal structures of 3 and 4 show the same bonding scheme for the 1,4,6-tris(trimethylsilyl)hex-3-ene-1,5- diyne-3-yl ligand as previously found for compound 1 [P.-M. Pellny, F.G. Kirchbauer, V.V. Burlakov, A. Spannenberg, K. Mach, U. Rosenthal, Chem. Commun. (1999) 2505]. Compound 1 is stable against weak proton donors like methanol or alk-1-ynes even at 90°C, however, it undergoes retroreaction when oxidized by PbCl2 in THF, yielding nearly quantitatively BSD and [TiCl 2(η5-C5Me5)2].

Effects of methyl substituents at the cyclopentadienyl ligand on the properties of C2H5TiCl3 and C5H5TiAl2CL8-x(C2H5)x (x = 0-4) complexes

The methyl substituents in the series of pTiCl3 compounds (p = Cp, MeCp, Me3Cp, Me4Cp, Me5Cp and EtMe4Cp) shift the position of their CT absorption band from λ = 384 nm to max. 438 nm and decrease the rate of reduction of pTiCl3 by ethylaluminium

Mono- and dilithiation of [(η7-C7H 7)Ti(η5-C5Me5)] (Pentamethyltroticene) for the synthesis of troticenyl monophosphanes and [2]troticenophanes with C-P and C-Si Bridges

Pentamethyltroticene, [(η7-C7H 7)Ti(η5-C5Me5)] (1), can be selectively metalated at the C7H7 ring or at both the C5Me5 and C7H7 rings using pmdta/nBuLi or pmdta/tBuLi mixtures (pmdta = N,N′,N′,N″, N″-pentamethyldiethylenetriamine) in 1/1 and 1/4 ratios, respectively. The mono- and dilithiated species [(η7-C7H 6Li)Ti(η5-C5Me5)]·pmdta (2) and [(η7-C7H6Li)Ti(η5- C5Me4CH2Li)]·pmdta (3) were isolated in high yield and characterized by NMR spectroscopy and elemental analysis. Compound 2 was used to synthesize the pentamethyltroticenyl monophosphane [(η7-C7H6PPh2) Ti(η5-C5Me5)] (4) by reaction with Ph 2PCl, while 3 was treated with RPCl2 (R = Ph, Mes) or Me2SiCl2 to give the carbaphospha- and carbasila[2]troticenophanes [(η7-C7H 6)Ti(η5-C5Me4CH2)]PR (5, R = Ph; 6, R = Mes) and [(η7-C7H 6)Ti(η5-C5Me4CH 2)]SiMe2 (8). The chiral phosphanes 5 and 6 are the first examples of non-iron metallocenophanes with a phosphorus atom in the bridge. The coordination ability of 4 and 6 toward transition metals was demonstrated by reaction with Mo(CO)6 and [(tht)AuCl] (tht = tetrahydrothiophene) or Me2SAuCl and formation of the bimetallic complexes [{η7-C7H6PPh2·Mo(CO) 5}Ti(η5-C5Me5)] (9), [(η7-C7H6PPh2·AuCl) Ti(η5-C5Me5)] (10), and [(η7-C7H6)Ti(η5-C 5Me4CH2)]PMes·AuCl (11). These compounds were structurally characterized by multinuclear 1H, 13C, 31P, and 29Si NMR spectroscopy, UV/vis spectroscopy, electron ionization mass spectrometry (EI-MS), elemental analysis, and single-crystal X-ray diffraction analysis. The molecular structures of 5, 6 and 8 reveal strained sandwich compounds with tilt angles (α) of 18.5(1)° (5), 19.7(7)° (6), and 13.4(2)° (8). Treatment of 2 with ZnCl 2 afforded the pentamethyltroticenyl zinc chloride [(η7-C7H6ZnCl)Ti(η5-C 5Me5)] (12), which was employed in palladium-catalyzed Negishi C-C cross-coupling reactions with phenyl iodide and iodotroticene to afford phenylpentamethyltroticene [(η7-C7H 6Ph)Ti(η5-C5Me5)] (13) and the [7-5]bitroticene [(η7-C7H6)Ti{μ- η5:η7-(C5H4-C 7H6)}Ti(η5-C5Me5)] (14), which bears a bridging sesquifulvalene ligand. The molecular structures of 13 and 14 in the solid state were also determined by single-crystal X-ray diffraction analysis.

5-C5Me5)2Ti>2(μ-OC)22 (cp = η5-C5H5): A Compound with Linear Coordination of Titanium to a Bridging Carbonyl and a d6-d6 2 Fragment

Reaction of (η5-C5Me5)2Ti-neo-C5H11 with 2 (cp = η5-C5H5) yields the title compound (1); X-ray analysis of (1) shows a 4e (?, ?) Ti-O interaction, resulting in a novel linear co-ordination of titanium to a bridging carbonyl and a new geometry of a 2 fragment caused by a d6-d6 (Mo-Mo) electron count.

Interaction of carbon dioxide with the bis(trimethylsilyl) acetylene complex of permethyltitanocene: Synthesis and structure of the binuclear carbonate complex of permethyltitanocene (Cp2 Ti) 2CO3

It has been shown that in the interaction of carbon dioxide with the bis(trimethylsilyl)acetylene complex of permethyltitanocene Cp2* Ti(Me3SiC2SiMe3), full displacement of bis(trimethylsilyl)acetylene from the

New titanocene complexes [Cp2Ti(μ-S2)2NR] (with R = Me and nOct) as transfer reagents for the synthesis of the heterocycles S5NR and S6NR

The reaction of 1,4-S4(NR)2 with (η5-C5H5)2Ti(CO)2 yields [Cp2Ti(μ-S2)2NR] which on treatment with SCl2 or S2Cl2

Reactivity Study of Pyridyl-Substituted 1-Metalla-2,5-diaza-cyclopenta-2,4-dienes of Group 4 Metallocenes

In this work the reactivity of 1-metalla-2,5-diaza-cyclopenta-2,4-dienes of group 4 metallocenes, especially of the pyridyl-substituted examples, towards small molecules is investigated. The addition of H2, CO2, Ph?C≡N, 2-py?C≡N, 1,3-dicyanobenzene or 2,6-dicyanopyridine results in exchange reactions, which are accompanied by the elimination of a nitrile. For CO2, a coordination to the five-membered cycle occurs in case of Cp*2Zr(N=C(2-py)?C(2-py)=N). A 1,4-diaza-buta-1,3-diene complex is formed by H-transfer in the conversion of the analogous titanocene compound with CH3?C≡N, PhCH2?C≡N or acetone. For CH3?C≡N a coupling product of three acetonitrile molecules is established additionally. In order to split off the metallocene from the coupled nitriles, we examined reactions with HCl, PhPCl2, PhPSCl2and SOCl2. In the last case, the respective thiadiazole oxides and the metallocene dichlorides were obtained. A subsequent reaction produced thiadiazoles.

Synthesis, Cycloaddition, and Cycloreversion Reactions of Mononuclear Titanocene-oxo Complexes

Titanocene-oxo complexes of the type Cpx2Ti=O(L) (Cpx = pentamethylcyclopentadienyl; tetramethylcyclopentadienyl; L = pyridine or derivatives) are synthesized from the corresponding titanocene-ethylene complexes via oxidation with pyridine N-oxides or styrene oxide. These oxo complexes react with alkynes, nitriles, and α,β-unsaturated carbonyls to form titanacycles, which undergo exchange reactions with organic substrates or react with 4-dimethylaminopyridine to regenerate the titanocene-oxo. Mechanistic experiments support a dissociative mechanism in which the first step is rate-determining retrocycloaddition followed by trapping of the reactive [Cpx2Ti=O] species. In the case of the retro-[4+2]-cycloaddition from dioxatitanacyclohexene complexes, a Hammett study gives ρ values of -1.18 and -1.04 for substituents on two different phenyl rings on the metallacycles, suggesting positive charge buildup and a slightly asynchronous cycloreversion in the rate-determining step.