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121.
Using Stuttgart/Dresden effective core potentials MWB28, MWB60, and GTO valence basis sets (8s7p6d)/[6s5p3d], (8s7p6d)/[6s5p3d]
for Zr and Hf atoms and 6-311++G(3df,3pd) basis set for C, H, O, and Ti atoms, tight convergence criteria geometry optimizations
and harmonic frequency calculations are performed at B3LYP and B3LYP/IEF-PCM levels of theory so as to model the gas phase
and argon matrix infrared spectra of the tetrahedral molecules R2MH2 (R = D(H), CH3, OH; M = Ti, Zr, Hf). Influence of the transition metal and/or substituent group on the symmetric and asymmetric stretching
frequencies of the MH2 fragment of the R2MH2 molecules is investigated at both the levels of theory. The modelling of the argon matrix effect improves the agreement between
the calculated frequencies and the experimental ones. The calculated argon matrix to gas phase frequency shifts is compared
reasonably to the experimental argon to neon matrix shifts. 相似文献
122.
A. Varesano C. Tonin F. Ferrero Marinella Stringhetta 《Journal of Thermal Analysis and Calorimetry》2008,94(2):559-565
Electro-conducting doped polypyrrole was deposited by in situ oxidative polymerisation on PET non-wovens. Thermal properties were evaluated by means of DSC and TG in nitrogen and air.
Flame resistance tests reveal that coated PET fibres resist to direct contact with fire. By thermal analysis, it was found
that PPy reduces the temperature at which thermo-oxidative degradation of PET occurs. Polypyrrole-coated PET non-wovens were
heated above the melting point of PET for 30 min. After the heating the fibres become brittle and frail, but SEM observations
revealed that they maintained their fibrous shape. A loss of chlorine was found because of intense heating. 相似文献
123.
3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazole (H2La) and 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid (H3Lb) have been prepared, and crystal structure of the intermediate 2-(2-hydroxyphenyl)-4H-1,3-benzoxazin-4-one has been determined. Temperature dependent 1H NMR spectroscopic measurements of H2La indicated dynamic behavior with the equilibrium between the two asymmetric tautomers. For H3Lb, pD-dependent 1H NMR spectroscopic measurements showed small but characteristic shifts in the range of 0 ≤ pD ≤ 1, indicative of a triazole
nitrogen atom protonation; the corresponding pK
a of 0.98 ± 0.04 was determined by spectrophotometric titrations. (H2O, 26°C, 1 M KCl/HCl). Formation of [FeIII(La)]+ (pH 2.5) and [FeIII(La)2]− (pH > 6) was verified by UV-Vis spectroscopy. Complex formation of H3Lb with Al3+ and VO2+ was investigated by 1H NMR spectroscopic titration and cyclic voltammetry, respectively. Single crystals of the phenoxo bridged [VVO(HLb)(EtO)]2·2EtOH were characterized by X-ray structural analysis.
Dedicated to Professor Milan Melník on the occasion of his 70th birthday 相似文献
124.
Borjana V. Donkova Katja I. Milenova Dimitar R. Mehandjiev 《Central European Journal of Chemistry》2008,6(1):115-124
The precursors with a low manganese content ≤ 0.07% Mn were synthesized by spontaneous crystallization from Zn2+, Mn2+ and C2O4
2−-containing solutions. The initial ratio Zn2+:C2O4
2− = 1:1 and 1:2 influences the morphology and prevailing orientations of the crystallites in the oxalate samples. The presence
of such small Mn content in the samples does not change the morphology or size of the crystals. The ZnO and Mn/ZnO oxides
with manganese content from 0.51×10−2 to 15.1×10−2 Wt % are obtained after thermal decomposition of the oxalates. The oxides preserved the morphology of the precursors. The
catalytic tests show that the pure ZnO has a poor activity for CO oxidation reaction. Its doping with Mn promotes the catalytic
activity (up from twice to five times) in spite of the very low contents of the dopants. The observed increase of the activity
depends on both dopant concentration and Zn2+:C2O4
2− ratio, probably due to the different mechanism of the manganese inclusion and different morphology of the oxides. The catalysts
of the 1:2 series are more active in CO oxidation reaction.
相似文献
125.
Sun YX Huang YX Li FL Wang HY Fan C Bao YL Sun LG Ma ZQ Kong J Li YX 《Chemistry Central journal》2012,6(1):2
Background
The virtual screening (VS) of lead compounds using molecular docking and pharmacophore detection is now an important tool in drug discovery. VS tasks typically require a combination of several software tools and a molecular graphics system. Thus, the integration of all the requisite tools in a single operating environment could reduce the complexity of running VS experiments. However, only a few freely available integrated software platforms have been developed. 相似文献126.
Yazhou Wang Lixin Wang Zhipeng Ma Lijun Gao Xucai Yin Ailing Song Xiujuan Qin Guangjie Shao Weimin Gao 《Journal of Solid State Electrochemistry》2018,22(10):2977-2987
MnO has a high theoretical capacity, moderate discharge plateau, and low polarization when it is used as the anode material in lithium battery. However, the issues that limit its application are its poor conductivity and large volume changes, which can easily result in the collapse of electrode structure during long-term cycling. In the present work, a carbon-coated MnO/graphene 3D-network anode material is synthesized by an electrostatic adsorption of dispersed precipitates precipitation method. The MnO nanoparticles coated by carbon are uniformly distributed on the surface of graphene nanosheets and form a 3D sandwich-like nanostructure. A carbon layer is coated on the surface of MnO nanoparticles, which slows down the volume expansion in the process of lithium intercalation. The graphene nanosheets are cross-linked through carbons in this 3D nanostructure, which provides mechanical support and effective electron conduction pathways during the charge-discharge. The electrochemical tests indicate that the prepared 3D carbon-coated MnO/graphene electrode exhibits an excellent rate capacity of 1247.3 and 713.2 mAh g?1 at 100 and 1000 mA g?1, respectively. The capacity is 792.2 mAh g?1 after long cycle at a current density of 1000 mA g?1. The specific capacity is higher than that of MnO-based composite lithium anode materials currently reported. The superior rate and cycling performances are attributed to the unique 3D-network structure, which provides an effectively conductive network, buffers volume expansion, and prevents falling and aggregation of MnO in the charge and discharge process of the electrode materials. The 3D-structured carbon-coated MnO/graphene anode material will have an excellent application prospect. 相似文献
127.
Abstract The zinc(II) complex with 2-(2-hydroxyphenyl)benzimidazole, namely [Zn(2-(2-hydroxyphenyl)benzimidazolate)2]·C2H5OH (1 · C2H5OH) has been synthesized and characterized by X-ray crystallography and photoluminescent analysis. The complex crystallizes
in monoclinic space group P21/c with cell parameters a = 10.156(1) ?, b = 25.771(3) ?, c = 9.674(1) ?, α = 90°, β = 103.641(2)°, γ = 90°, Z = 4, V = 2460.4(4) ?3. The central Zn(II) is four-coordinate and has a tetrahedral geometry. The steady-state and time-resolved photoluminescent
spectra for the title compound have also been studied. The emission property can be ascribed to ligand-centered charge-transfer
transition (LCCT) with π → π* property.
Index Abstract
A new co-crystal of Zn(II) complex of 2-(2-hydroxylphenyl)benzimidazole with ethanol solvate has been prepared, characterized
by X-ray crystallography and fluorescent studies.
相似文献
128.
IntroductionAtpresentanewanddevelopingsubject—chaoticdynamicsstartsabroadprospectforanalysisofnonlinearsystem[1~ 5 ].Largerotatingmachineryisatypicalnonlinearnon_autonomoussystem .Thesaferunofrotorsystemisofgreatsignificancetosociallifeandeconomicdevelopment.Thestabilityisthekeytosafeoperation .Thesafestabilityanalysisandcontrolforlargesystemisnotonlyamajorbasicresearchbutalsoisveryimportanttosolvethesafeproblemsinlifeandproduction[6 ,7].Soar,althoughmanymathematicians,mechanistsandengineer… 相似文献
129.
To reveal some dynamic properties of the deploying process for the solar power satellite via an arbitrarily large phased array (SPS-ALPHA) solar receiver, the symplectic Runge-Kuttamethod is used to simulate the simplified model with the consideration of the Rayleigh damping effect. The system containing the Rayleigh damping can be separated and transformed into the equivalent nondamping system formally to insure the application condition of the symplectic Runge-Kutta method©First, the Lagrange equation with the Rayleigh damping governing the motion of the system is derived via the variational principle. Then, with some reasonable assumptions on the relations among the damping, mass, and stiffness matrices, the Rayleigh damping system is equivalently converted into the nondamping system formally, so that the symplectic Runge-Kutta method can be used to simulate the deploying process for the solar receiver. Finally, some numerical results of the symplectic Runge-Kutta method for the dynamic properties of the solar receiver are reported. The numerical results show that the proposed simplified model is valid for the deploying process for the SPS-ALPHA solar receiver, and the symplectic Runge-Kutta method can preserve the displacement constraints of the system well with excellent long-time numerical stability. 相似文献
130.
VMS deposits in Xinjiang, NW China are widespread in the Altay, Tianshan and West Kunlun orogenic belt, mainly formed during the Proterozoic rifting and Phanerozoic post-orogenic extension and are related to the bimodal volcanism. The VMS deposits are middle and small in scale. According to assemblages of metallogenetic elements, they can be divided into four types (Cu-Zn, Cu-S, Pb-Zn-Cu and Pb-Zn types) with the Cu-Zn and Pb-Zn types being the most important ones. Research of isotopic chronology shows that the VMS deposits in Xinjiang were formed during the Proterozoic, Ordovician, Deovonian, Carboniferous and Permian periods and usually underwent multi-stage mineralization, especially the large-sized deposits usually have post-volcanic superimposed mineralization by tectonomagmatic or metamorphic hydrothermal metal-logenic fluids. 相似文献