排序方式: 共有103条查询结果,搜索用时 15 毫秒
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R. Kandan B. Prabhakara Reddy G. Panneerselvam 《Journal of Thermal Analysis and Calorimetry》2018,132(3):1639-1644
Enthalpy measurements have been taken on GdSmTi2O7 and DySmTi2O7 by using a high-temperature differential calorimeter at temperature between 800 and 1655 K. Thermodynamic function, such as heat capacity, entropy and Gibbs energy functions of GdSmTi2O7 and DySmTi2O7, was derived using the data obtained in this study. The results are presented and compared with the data available in the literature. The polynomial expression of enthalpy increments obtained for GdSmTi2O7(s) and DySmTi2O7(s) in the temperature range 298–1700 K is given as: \(\begin{aligned} H_{\text{T}}^{0} - H_{298}^{0} / {\text{J}}\,{\text{mol}}^{ - 1} & = 252.961\,T \, + 1.596 \times 10^{ - 2} \,T^{2} + 3.705 \times 10^{6} \,T^{ - 1} - 89{,}265\quad ({\text{GdSmTi}}_{2} {\text{O}}_{7} ) \\ H_{\text{T}}^{0} - H_{298}^{0} / {\text{J}}\,{\text{mol}}^{ - 1} & = 256.504\,T \, + 1.576 \times 10^{ - 2} \,T^{2} + 3.531 \times 10^{6} \,T^{ - 1} - 89{,}721\quad \left( {{\text{DySmTi}}_{2} {\text{O}}_{7} } \right). \\ \end{aligned}\) 相似文献
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On 3H-Methyl-1H-pyrazole-1-carboxamide (3MPC), Single crystal XRD, Fourier Transform Infrared Spectroscopy, Fourier Transform Raman Spectroscopy, Molecular Electrostatic Potential, Density function theoretical analysis and Molecular docking analysis are conducted. The target protein docking experiments revealed that the small molecule (MET) is a good molecule that docks well with several Nav channel 1 targets. Molecular Electrostatic Potential (MEP) aids in the optimization of protein-ligand electrostatic interactions. The molecular surface and hydrogen bonding interactions in the 3MPC crystal structure were located and analyzed using a fingerprint plot and Hirshfeld Surfaces. DFT–B3LYP calculations with the 6-31G (d,p) basis set are used to establish the optimised structure of the MET molecule, and the measured vibrational frequencies are compared to experimental values. The parameters of absorption, distribution, metabolism, excretion (ADME) and toxic (Tox) were assessed using the online server preADMET. 相似文献
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Narayanaswamy Srinivasan Panneerselvam Valarmathi Subbiah Thirumaran Samuele Ciattini 《Transition Metal Chemistry》2010,35(7):815-819
Three complexes of a dithiocarbamate ligand (dbpdtc = benzyl(4-(benzylamino)phenyl)dithiocarbamate), namely [Ni(dbpdtc)2] (1), [Ni(dbpdtc)(NCS)(PPh3)] (2) and [Ni(dbpdtc)(PPh3)2]ClO4 (3) have been prepared. The complexes were characterized by IR, electronic spectroscopy and cyclic voltammetry. A single-crystal
X-ray structural analysis was carried out for complex 1 and showed that the nickel is in a distorted square planar environment with a NiS4 chromophore. For the two mixed ligand complexes, the thioureide ν
C–N values were shifted to higher wavenumbers compared to [Ni(dbpdtc)2], suggesting increased strength of the thioureide bond due to the presence of the π-accepting phosphine. Electronic spectral studies suggest square planar geometries for the complexes. Cyclic voltammetry showed
easier reduction of nickel(II) to nickel(I) in the mixed ligand complexes compared to [Ni(dbpdtc)2]. 相似文献
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Kaliyamoorthy Panneerselvam Tian‐Huey Lu Ta‐Yung Chi Shu‐Fang Tung Chung‐Sun Chung 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(4):e128-e129
The crystal structure of the title compound, [CoCl(C18H37N4O2){ZnCl3}], has been determined by X‐ray diffraction.C‐meso‐5,5,7,12,12,14‐Hexamethyl‐1,4,8,11‐tetraazacyclotetradecane‐N‐acetate acts as a bridging ligand to coodinate with CoIII and ZnII ions. The CoIII ion is six‐coordinate in a nearly octahedral environment provided by one Cl atom, four N atoms of the bridging ligand, and one O atom. The ZnII ion is four‐coordinate in a distorted tetrahedral environment completed by three Cl atoms and an O atom of the bridging ligand. 相似文献
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Kaliyamoorthy Panneerselvam Tian‐Huey Lu Shu‐Fang Tung Aswini K. Dash Pradeep Mathur 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(4):438-439
Bubbling acetylene gas slowly through a methanol solution of [(CO)6Fe2{μ‐SSe}] containing sodium acetate for 48 h at room temperature yields the double‐butterfly complex μ‐[ethane‐1,1,2,2‐tetra(selenido/sulfido)]bis[hexacarbonyldiiron(Fe—Fe)], [Fe4(C2H2S2Se2)(CO)12]. The molecular structure was established by single‐crystal X‐ray diffraction techniques. The structure consists of two Fe2SSe butterfly units linked to each other through a bridging HC—CH group. The molecule has twofold symmetry and the two Fe atoms have distorted octahedral geometries. 相似文献