The novel seven coordinate complex [(n Bu)2Sn(C10H8N2O3)(C2H5OH)]2 (C10H8N2O32- is the dinegative ion of 2 oxo propionic acid benzoyl hydrazone) was synthesized by the reaction of (n Bu)2SnO with 2 oxo propionic acid ...The novel seven coordinate complex [(n Bu)2Sn(C10H8N2O3)(C2H5OH)]2 (C10H8N2O32- is the dinegative ion of 2 oxo propionic acid benzoyl hydrazone) was synthesized by the reaction of (n Bu)2SnO with 2 oxo propionic acid benzoyl hydrazone in 1∶ 1 molar ratio in benzene ethanol (V/V, 3/1), and its structure was characterized by X ray single crystal diffraction. The crystal belongs to a tetragonal system with space group I41/a, a=2.4890(2)nm, b=2.4890(2)nm, c=1.5170(3)nm, V=9.398(2)nm3, Z=8, F(000)=3968, Dc=1.366g· cm- 3, and the structure was refined to final R1=0.0530, wR2=0.0971. The structure of the title complex is described as a dimer through weak interactions of Sn… O bonding and hydrogen bond. The tin atoms rendered seven coordination in a distorted pentagonal bipyramid geometry structure, four oxygen atoms [O1, O2, O2# 1 and O4] and one nitrogen atom N2 formed the equatorial plane and C11 Sn1 C15 is the axis. CCDC: 212696.展开更多
The stable structures and stabilities of AgnH2S（n = 1-10） clusters have been calculated using the B3P86-DFT method. The results predicate that the stable geometries of AgnH2 S clusters can be got by directly adding ...The stable structures and stabilities of AgnH2S（n = 1-10） clusters have been calculated using the B3P86-DFT method. The results predicate that the stable geometries of AgnH2 S clusters can be got by directly adding the H2 S molecule on different sites of Agn clusters. Agn clusters would like to bond with sulfur atom and the H2 S molecules are partial to adsorb at the top site in the clusters. After adsorption, the structures of Agn clusters and H2 S molecule keep the original structures except Ag9. The binding energy of AgnH2 S is distinctly larger than that of pure Agn clusters. The second difference in energy and the HOMO and LUMO gaps of Agn and AgnH2 S exhibit an obvious odd-even oscillation, which demonstrate that the stabilities of even-numbered silver clusters are relatively more stable than the neighboring odd-numbered silver clusters. Mulliken population analysis shows that charges always transfer from the H2 S molecule to Agn clusters in all clusters.展开更多
Remarkable progress was made in the development of white-light-emitting diodes （LEDs）. White LEDs provided a light element having a semiconductor InGaN light-emitting chip （blue or UV LEDs） and luminescent phospho...Remarkable progress was made in the development of white-light-emitting diodes （LEDs）. White LEDs provided a light element having a semiconductor InGaN light-emitting chip （blue or UV LEDs） and luminescent phosphors. Here we reported the sialon s-phase of （Sr,Eu）2A12Si10N14O4. Eu^2＋ activator ions that were substituted for the strontium site represented a new type of yeUow-green phosphor that could be excited by blue LEDs used for application in the fabrication of white LEDs.展开更多
Divalent metal clusters have received great attention due to the interesting size-induced nonmetal-to-metal transition and fascinating properties dependent on cluster size,shape,and doping.In this work,the combination...Divalent metal clusters have received great attention due to the interesting size-induced nonmetal-to-metal transition and fascinating properties dependent on cluster size,shape,and doping.In this work,the combination of the CALYPSO code and density functional theory(DFT)optimization is employed to explore the structural properties of neutral and anionic Mg_(n+1) and SrMgn(n=2-12)clusters.The results exhibit that as the atomic number of Mg increases,Sr atoms are more likely to replace Mg atoms located in the skeleton convex cap.By analyzing the binding energy,second-order energy difference and the charge transfer,it can be found the SrMg9 cluster with tower framework presents outstanding stability in a studied size range.Further,bonding characteristic analysis reveals that the stability of SrMg9 can be improved due to the strong s-p interaction among the atomic orbitals of Sr and Mg atoms.展开更多
Two potential chiral auxiliaries, N (E ) enoyl(-) bornane 10,2 sultams, were synthesized from (-) bornane 10,2 sultams. The molecular crystal structures of the title compounds were determined by diffraction...Two potential chiral auxiliaries, N (E ) enoyl(-) bornane 10,2 sultams, were synthesized from (-) bornane 10,2 sultams. The molecular crystal structures of the title compounds were determined by diffraction analysis. The crystal of C 16 O 3SNH 25 belongs to a rhombic system, the space group is P 2 12 12 1 with cell parameters: a =0 734 6(7) nm, b =1 142 7(3) nm, c =2 009 7(3) nm, β =90 00°, V =1 686 9 nm 3, Z=4, D c=1 250 g/cm 3, μ =1 926 cm -1 and F (000)=672. The crystal of C 15 O 3SNH 23 belongs to a rhombic system, the space group is P 2 12 12 1 with cell parameters: a =0 738 2(2) nm, b =0 921 6(1) nm, c =2 280 9(8) nm, β =90 00°, V =1 551 7 nm 3, Z =4, D c=1 273 g/cm 3, μ =2 504 cm -1 and F (000)=640. The structural characteristics with respect to the potential utility for the stereoselective Michael addition reaction of the N enoyl group are discussed.展开更多
Ab initio quantum mechanical method has been applied to nitrogen cages N_ 2n (n=12-18). Full geometry optimization, harmonic vibrational frequency and thermodynamics data for eight structures of nitrogen cages N_ 2n (...Ab initio quantum mechanical method has been applied to nitrogen cages N_ 2n (n=12-18). Full geometry optimization, harmonic vibrational frequency and thermodynamics data for eight structures of nitrogen cages N_ 2n (n=12-18) were performed at the HF/cc-pVDZ level. Cage N_ 24 (D_ 6d ), N_ 24 (O_h), N_ 26 (D_ 6d ), N_ 28 (T_d), N_ 30 (D_ 5h ), N_ 32 (D_ 3d ), N_ 36 (D_ 2d ) and N_ 36 (D_ 6h ) were found to be local minima on the potential energy surfaces. The computational results show that all the bond lengths of the eight structures are close to 0.145 nm and their bond energies E_ N-N are near to the experimental data of N-N single-bond. In addition, the thermochemical data of these nitrogen cages indicated that they are stable. It suggests that they are candidates for high energy density materials.展开更多
A novel Co(II) coordination polymer bridged by 1,2,4,5-benzene-tetracarboxylate is solvothermally syn- thesized, which possesses one-dimensional chain structure. The complex crystallizes in the triclinic crystal syste...A novel Co(II) coordination polymer bridged by 1,2,4,5-benzene-tetracarboxylate is solvothermally syn- thesized, which possesses one-dimensional chain structure. The complex crystallizes in the triclinic crystal system, P1 space group, a = 0.9610(1) nm, b = 0.9684(1) nm, c = 0.7924(1) nm, α = 96.695(9)°, β = 102.741(6)°, γ = 116.551(5)°, V = 0.6236(2) nm3, Z = 2, R1 = 0.0342, wR2 = 0.0990. The surface photovoltage spectra measurement shows that the title com- plex exhibits obvious photovoltage response in the 300—800 nm regions. The variable temperature susceptibility reveals that the complex possesses weak antiferromagnetic property.展开更多
文摘The novel seven coordinate complex [(n Bu)2Sn(C10H8N2O3)(C2H5OH)]2 (C10H8N2O32- is the dinegative ion of 2 oxo propionic acid benzoyl hydrazone) was synthesized by the reaction of (n Bu)2SnO with 2 oxo propionic acid benzoyl hydrazone in 1∶ 1 molar ratio in benzene ethanol (V/V, 3/1), and its structure was characterized by X ray single crystal diffraction. The crystal belongs to a tetragonal system with space group I41/a, a=2.4890(2)nm, b=2.4890(2)nm, c=1.5170(3)nm, V=9.398(2)nm3, Z=8, F(000)=3968, Dc=1.366g· cm- 3, and the structure was refined to final R1=0.0530, wR2=0.0971. The structure of the title complex is described as a dimer through weak interactions of Sn… O bonding and hydrogen bond. The tin atoms rendered seven coordination in a distorted pentagonal bipyramid geometry structure, four oxygen atoms [O1, O2, O2# 1 and O4] and one nitrogen atom N2 formed the equatorial plane and C11 Sn1 C15 is the axis. CCDC: 212696.
基金supported by the National Natural Science Foundation of China(11247229,11304246)the Scientific Research Program Fund by Shaanxi Provincial Education Department(2013JK0629)+1 种基金the Natural Science Basic Research Plan in Shaanxi Province of China(2014JQ6206)the Innovation and Entrepreneurship Training Project of Provincial College Students
文摘The stable structures and stabilities of AgnH2S（n = 1-10） clusters have been calculated using the B3P86-DFT method. The results predicate that the stable geometries of AgnH2 S clusters can be got by directly adding the H2 S molecule on different sites of Agn clusters. Agn clusters would like to bond with sulfur atom and the H2 S molecules are partial to adsorb at the top site in the clusters. After adsorption, the structures of Agn clusters and H2 S molecule keep the original structures except Ag9. The binding energy of AgnH2 S is distinctly larger than that of pure Agn clusters. The second difference in energy and the HOMO and LUMO gaps of Agn and AgnH2 S exhibit an obvious odd-even oscillation, which demonstrate that the stabilities of even-numbered silver clusters are relatively more stable than the neighboring odd-numbered silver clusters. Mulliken population analysis shows that charges always transfer from the H2 S molecule to Agn clusters in all clusters.
基金Project supported by the Economic Affair (95-EC-17-A-07-S1-043)the National Science Council (94-2113-M-002-030)
文摘Remarkable progress was made in the development of white-light-emitting diodes （LEDs）. White LEDs provided a light element having a semiconductor InGaN light-emitting chip （blue or UV LEDs） and luminescent phosphors. Here we reported the sialon s-phase of （Sr,Eu）2A12Si10N14O4. Eu^2＋ activator ions that were substituted for the strontium site represented a new type of yeUow-green phosphor that could be excited by blue LEDs used for application in the fabrication of white LEDs.
基金the National Natural Science Foundation of China(Grant No.11404008)the Artificial Intelligence Key Laboratory of Sichuan Province,China(Grant No.2018RYJ07)+2 种基金the Innovation Fund of Postgraduate Sichuan University of Science&Engineering,China(Grant Nos.y202007 and y2021008)the Innovation and Entrepreneurship Training Program of Sichuan Province,China(Grant Nos.S202010622080 and S202010622082)the Innovation and Entrepreneurship Training Program of Sichuan University of Science&Engineering,China(Grant No.cx2019005)。
文摘Divalent metal clusters have received great attention due to the interesting size-induced nonmetal-to-metal transition and fascinating properties dependent on cluster size,shape,and doping.In this work,the combination of the CALYPSO code and density functional theory(DFT)optimization is employed to explore the structural properties of neutral and anionic Mg_(n+1) and SrMgn(n=2-12)clusters.The results exhibit that as the atomic number of Mg increases,Sr atoms are more likely to replace Mg atoms located in the skeleton convex cap.By analyzing the binding energy,second-order energy difference and the charge transfer,it can be found the SrMg9 cluster with tower framework presents outstanding stability in a studied size range.Further,bonding characteristic analysis reveals that the stability of SrMg9 can be improved due to the strong s-p interaction among the atomic orbitals of Sr and Mg atoms.
文摘Two potential chiral auxiliaries, N (E ) enoyl(-) bornane 10,2 sultams, were synthesized from (-) bornane 10,2 sultams. The molecular crystal structures of the title compounds were determined by diffraction analysis. The crystal of C 16 O 3SNH 25 belongs to a rhombic system, the space group is P 2 12 12 1 with cell parameters: a =0 734 6(7) nm, b =1 142 7(3) nm, c =2 009 7(3) nm, β =90 00°, V =1 686 9 nm 3, Z=4, D c=1 250 g/cm 3, μ =1 926 cm -1 and F (000)=672. The crystal of C 15 O 3SNH 23 belongs to a rhombic system, the space group is P 2 12 12 1 with cell parameters: a =0 738 2(2) nm, b =0 921 6(1) nm, c =2 280 9(8) nm, β =90 00°, V =1 551 7 nm 3, Z =4, D c=1 273 g/cm 3, μ =2 504 cm -1 and F (000)=640. The structural characteristics with respect to the potential utility for the stereoselective Michael addition reaction of the N enoyl group are discussed.
文摘Ab initio quantum mechanical method has been applied to nitrogen cages N_ 2n (n=12-18). Full geometry optimization, harmonic vibrational frequency and thermodynamics data for eight structures of nitrogen cages N_ 2n (n=12-18) were performed at the HF/cc-pVDZ level. Cage N_ 24 (D_ 6d ), N_ 24 (O_h), N_ 26 (D_ 6d ), N_ 28 (T_d), N_ 30 (D_ 5h ), N_ 32 (D_ 3d ), N_ 36 (D_ 2d ) and N_ 36 (D_ 6h ) were found to be local minima on the potential energy surfaces. The computational results show that all the bond lengths of the eight structures are close to 0.145 nm and their bond energies E_ N-N are near to the experimental data of N-N single-bond. In addition, the thermochemical data of these nitrogen cages indicated that they are stable. It suggests that they are candidates for high energy density materials.
文摘A novel Co(II) coordination polymer bridged by 1,2,4,5-benzene-tetracarboxylate is solvothermally syn- thesized, which possesses one-dimensional chain structure. The complex crystallizes in the triclinic crystal system, P1 space group, a = 0.9610(1) nm, b = 0.9684(1) nm, c = 0.7924(1) nm, α = 96.695(9)°, β = 102.741(6)°, γ = 116.551(5)°, V = 0.6236(2) nm3, Z = 2, R1 = 0.0342, wR2 = 0.0990. The surface photovoltage spectra measurement shows that the title com- plex exhibits obvious photovoltage response in the 300—800 nm regions. The variable temperature susceptibility reveals that the complex possesses weak antiferromagnetic property.
