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Synthesis, structures, and DFT bonding analysis of new titanium hydrazido(2-) complexes
The reaction of 1,1-diphenylhydrazine with Ti(NMe2) 2Cl2 produced the monomeric terminal titanium hydrazido(2-) species Ti(NNPh2)Cl2(HNMe2) 2 (1) in near-quantitative yield. The reaction of Ti(NMe 2)2Cl2 with the less sterically demanding ligand precursors 1,1-dimethylhydrazine or N-aminopiperidine gave the dimeric mu-eta2,eta1-bridged compounds Ti 2(mu-eta2,eta1-NNMe2) 2Cl4(HNMe2)2 (2) and Ti 2{mu-eta2,eta1-NN(CH2) 5}2Cl4(HNMe2)3 (3). The X-ray structures of 2 and 3 showed the formation of N-H…Cl hydrogen bonded dimers or chains, respectively. The reaction of 1 with an excess of pyridine formed [Ti(NNPh2)Cl2(py)2]n (4, n = 1 or 2). The reaction of the tert-butyl imido complex Ti(N tBu)Cl2(py)3 with either 1,1-dimethylhydrazine or N-aminopiperidine again resulted in the formation of hydrazido-bridged dimeric complexes, namely Ti2(mu-eta2, eta1-NNMe2)2Cl4(py)2 (5, structurally characterized) and Ti2{mu-eta2, eta1-NN(CH2)5}2Cl 4(py)2 (6). Compounds 1 and 4 are potential new entry points into terminal hydrazido(2-) chemistry of titanium. Compound 1 reacted with neutral fac-N3 donor ligands to form Ti(NNPh2)Cl 2(Me3[9]aneN3) (7), Ti(NNPh2)Cl 2(Me3[6]aneN3) (8), Ti(NNPh2)Cl 2{HC(Me2pz)3} (9, structurally characterized), and Ti(NNPh2)Cl2{HC(nBupz)3} (10) in good yields (Me3[9]aneN3 = trimethyl-1,4,7- triazacyclononane, Me3[6]aneN3 = trimethyl-1,3,5- triazacyclohexane, HC(Me2pz)3 = tris(3,5- dimethylpyrazolyl)methane, and HC(nBupz)3 = tris(4- nbutylpyrazolyl)-methane). DFT calculations were performed on both the model terminal hydrazido compound Ti(NNPh2)Cl2{HC(pz) 3} (I) and the corresponding imido compounds Ti(NMe)Cl 2{HC(pz)3} (II) and Ti(NPh)Cl2{HC(pz) 3} (III). The NNPh2 ligand binds to the metal center in an analogous manner to that of terminal imido ligands (metal?ligand triple bond), but with one of the Ti=Nalpha pi components significantly destabilized by a pi* interaction with the lone pair of the N beta atom. The NR ligand sigma donor ability was found to be NMe > NPh > NNPh2, whereas the overall (sigma + pi) donor ability is NMe > NNPh2 > NPh, as judged by fragment orbital populations, Ti-N atom-atom overlap populations, and fragment-charge analysis. DFT calculations on the hydrazido ligand in a mu-eta2, eta1-bridging mode showed involvement of the N=N pi electrons in donation to one of the Ti centers. This TiN2 interaction is best represented as a metallocycle.
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Reference£º
Piperidine – Wikipedia,
Piperidine | C5H671N – PubChem