51203-49-7Relevant academic research and scientific papers
Exploring the Organometallic Route to Molecular Spin Qubits: The [CpTi(cot)] Case
de Camargo, Luana C.,Briganti, Matteo,Santana, Francielli S.,Stinghen, Danilo,Ribeiro, Ronny R.,Nunes, Giovana G.,Soares, Jaísa F.,Salvadori, Enrico,Chiesa, Mario,Benci, Stefano,Torre, Renato,Sorace, Lorenzo,Totti, Federico,Sessoli, Roberta
, p. 2588 - 2593 (2021)
The coherence time of the 17-electron, mixed sandwich complex [CpTi(cot)], (η8-cyclooctatetraene)(η5-cyclopentadienyl)titanium, reaches 34 μs at 4.5 K in a frozen deuterated toluene solution. This is a remarkable coherence time for a highly protonated molecule. The intramolecular distances between the Ti and H atoms provide a good compromise between instantaneous and spin diffusion sources of decoherence. Ab initio calculations at the molecular and crystal packing levels reveal that the characteristic low-energy ring rotations of the sandwich framework do not yield a too detrimental spin-lattice relaxation because of their small spin–phonon coupling. The volatility of [CpTi(cot)] and the accessibility of the semi-occupied, non-bonding d (Formula presented.) orbital make this neutral compound an ideal candidate for single-qubit addressing on surface and quantum sensing in combination with scanning probe microscopy.
A novel organometallic phosphine ligand containing titanium (II), (η5-C5H5)Ti(η7-C 7H6PPh2), and related heterobimetallic complexes: X-ray structure of (η5-C5H5)Ti(η7-C 7H6PPh2)Mo(CO) ...
Demerseman, Bernard,Dixneuf, Pierre H.,Douglade, Jacques,Mercier, René
, p. 3942 - 3947 (2008/10/08)
Full title: A novel organometallic phosphine ligand containing titanium (II), (η5-C5H5)Ti(η7-C 7H6PPh2), and related heterobimetallic complexes: X-ray structure of (η5-C5H5)Ti(η7-C 7H6PPh2)Mo(CO)5·C 6H5CH3. Addition of butyllithium to Ti(η5-C5H5)(η7-C 7H7) and subsequent reaction with Ph2PCl afforded the titanium(II) phosphine Ti(η5-C5H5)(η7-C 7H6PPh2) (3). Complex 3 shows coordinating capabilities, and by displacement of one carbonyl of Ni(CO)4, Fe(CO)5, and Mo(CO)6 bimetallic complexes Ti(η5-C5H5)(η7-C 7H6PPh2M(CO)n) (5-7) were isolated in which the oxidation state (II) for titanium is retained. Infrared data indicated that phosphine 3 has a donating capability only slightly stronger than that of PPh3. The compound Ti(η5-C5H5)(η7-C 7H6PPh2Mo(CO)5)·C 6H5CH3 crystallizes in the centrosymmetric group P1 with cell dimensions a = 10.274 (4) A?, b = 14.228 (4) A?, c = 13.245 (4) A?, α = 111.71 (3)°, β = 67.84 (3)°, γ = 110.06 (3)°, and Z = 2. Refinement based on 3177 observed diffractometer data converged at Rw = 0.040. The molybdenum atom is roughly in the C7-ring plane at a nonbonding distance of 5.442 (2) A? from the titanium atom, but the Mo-P-C(C7H6) angle (120.1 (3)°) is much larger than the Mo-P-C(C6H5) angles. The Ph2PMo(CO)5 group leads to the shortening of the Ti-C5-ring distance (2.305 A?) and to the lengthening of the Ti-C7-ring distance (2.203 A?); both planes are no longer parallel in the sandwich unit. The coordination of the molybdenum corresponds to an octahedron with a long Mo-P bond length (2.563 (2) A?) and a short trans-Mo-C(5) bond distance (1.960 (8) A?).
