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Experimental observation of TiN₁₂⁺ cluster and theoretical investigation of its stable and metastable isomers.

ABSTRACT: TiN _n⁺ clusters were generated by laser ablation and analyzed experimentally by mass spectrometry. The results showed that the mass peak of the TiN₁₂⁺ cluster is dominant in the spectrum. The TiN₁₂⁺ cluster was further investigated by photodissociation experiments with 266, 532 and 1064 nm photons. Density functional calculations were conducted to investigate stable structures of TiN₁₂⁺ and the corresponding neutral cluster, TiN₁₂. The theoretical calculations found that the most stable structure of TiN₁₂⁺ is Ti(N₂)₆⁺ with O_h symmetry. The calculated binding energy is in good agreement with that obtained from the photodissociation experiments. The most stable structure of neutral TiN₁₂ is Ti(N₂)₆ with D_3d symmetry. The Ti-N bond strengths are greater than 0.94 eV in both Ti(N₂)₆⁺ and its neutral counterpart. The interaction between Ti and N₂ weakens the N-N bond significantly. For neutral TiN₁₂, the Ti(N₃)₄ azide, the N₅TiN₇ sandwich structure and the N₆TiN₆ structure are much higher in energy than the Ti(N₂)₆ complex. The DFT calculations predicted that the decomposition of Ti(N₃)₄, N₅TiN₇, and N₆TiN₆ into a Ti atom and six N₂ molecules can release energies of about 139, 857, and 978 kJ mol^-1 respectively.

SUBMITTER: Ding KW

PROVIDER: S-EPMC5500844 | biostudies-literature | 2015 Aug

REPOSITORIES: biostudies-literature

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Experimental observation of TiN12+ cluster and theoretical investigation of its stable and metastable isomers.

Ding Ke-Wei KW Li Xiao-Wei XW Xu Hong-Guang HG Li Tao-Qi TQ Ge Zhong-Xue ZX Wang Qian Q Zheng Wei-Jun WJ

Chemical science 20150511 8

TiN n+ clusters were generated by laser ablation and analyzed experimentally by mass spectrometry. The results showed that the mass peak of the TiN12+ cluster is dominant in the spectrum. The TiN12+ cluster was further investigated by photodissociation experiments with 266, 532 and 1064 nm photons. Density functional calculations were conducted to investigate stable structures of TiN12+ and the corresp ...[more]

PMID: 28717484

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Project description:Fluoride ion (F-) is one of the most hazardous elements in potable water. Over intake of F- can give rise to dental fluorosis, kidney failure, or DNA damage. As a result, developing affordable, equipment-free and credible approaches for F- detection is an important task. In this work, a new three dimensional rare earth cluster-based metal-organic framework assembled from lanthanide Y(III) ion, and a linear multifunctional ligand 3-nitro-4,4'-biphenyldicarboxylic acid, formulated as {[Y(μ3-OH)]4[Y(μ3-OH)(μ2-H2O)0.25(H2O)0.5]4[μ4-nba]8}n (1), where H2nba = 3-nitro-4,4'-biphenyldicarboxylic acid, has been hydrothermally synthesized and characterized through infrared spectroscopy (IR), elemental and thermal analysis (EA), power X-ray diffraction (PXRD), and single-crystal X-ray diffraction (SCXRD) analyses. X-ray diffraction structural analysis revealed that 1 crystallizes in tetragonal system with P4¯21m space group, and features a 3D framework with 1D square 18.07(3)2 Å2 channels running along the [0,0,1] or c-axis direction. The structure of 1 is built up of unusual eight-membered rings formed by two types of {Y4O4} clusters connected to each other via 12 μ4-nba2- and 4 μ3-OH- ligands. Three crystallographic independent Y3+ ions display two coordinated configurations with a seven-coordinated distorted monocapped trigonal-prism (YO7) and an eight-coordinated approximately bicapped trigonal-prism (YO8). 1 is further stabilized through O-H⋯O, O-H⋯N, C-H⋯O, and π⋯π interactions. Topologically, MOF 1 can be simplified as a 12-connected 2-nodal Au4Ho topology with a Schläfli symbol {420·628·818}{43}4 or a 6-connected uninodal pcu topology with a Schläfli symbol {412·63}. The fluorescent sensing application of 1 was investigated to cations and anions in H2O. 1 exhibits good luminescence probing turn-on recognition ability toward F- and with a limit detection concentration of F- down to 14.2 μM in aqueous solution (Kec = 11403 M-1, R2 = 0.99289, σ = 0.0539). The findings here provide a feasible detection platform of LnMOFs for highly sensitive discrimination of F- in aqueous media.

Dataset Information

Experimental observation of TiN₁₂⁺ cluster and theoretical investigation of its stable and metastable isomers.

Publications

Experimental observation of TiN<sub>12</sub><sup>+</sup> cluster and theoretical investigation of its stable and metastable isomers.

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