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51.
The molecular structure of 1,2,4-triazole containing thiophene derivative which called as ethyl-2-(4-amino-5-oxo-3-(thiophene-2-ylmethyl)-4,5-dihydro-1,2,4-triazole-1-yl) acetate (I) was optimized using DFT/B3LYP method with 6–311++G(d,p) basis set and the structural parameters of the compound were obtained. Thus, the molecular structure was compared with that identified by X-ray analysis. IR and NMR parameters were calculated by DFT/B3LYP/6–311++G(d,p) method. Theoretical vibrational frequencies and NMR chemical shift values were obtained. In addition, the molecular electrostatic potential (MEP) map was calculated. The structural and spectral data obtained from the theoretical study strongly confirm the experimental data. The compatibility of the structural parameters reveal that the choice of the method and the basis function is appropriate. 相似文献
52.
Thomas Vent‐Schmidt Lester Andrews K. Sahan Thanthiriwatte David A. Dixon Sebastian Riedel 《ChemInform》2015,46(51):no-no
H2ThSe (I) and H2USe (II) are obtained by the reaction of laser‐ablated U and Th with a ≈1:1:1 molar mixture of H2Se, HDSe, and D2Se under cryogenic conditions (CsI window as substrate, 10 K). 相似文献
53.
Semanur Parlayan Aysel Başoğlu Yasemin Göbel Miraç Ocak Hakan Alp Halit Kantekin Ümmühan Ocak 《Journal of inclusion phenomena and macrocyclic chemistry》2010,67(3-4):451-460
A new 14-membered crown ether with nitrogen–sulfur donor atom carrying two anthryl groups was designed and synthesized by the reaction of the corresponding macrocyclic compound and 9-(chloromethyl) anthracene. The influence of metal cations such as Al3+, Zn2+, Fe2+, Fe3+, Co2+, Ni2+, Mn2+, Cu2+, Cd2+, Hg2+ and Pb2+ on the spectroscopic properties of the ligand was investigated in acetonitrile–dioxane solution (1/1) by means of absorption and emission spectrometry. The results of spectrophotometric titration experiments disclosed the complexation stoichiometry and complex stability constant of the novel ligand with Fe2+, Fe3+, Al3+, Cd2+, Cu2+, Zn2+, Pb2+ and Hg2+ cations. Absorption spectra show isobestic points in the spectrophotometric titration of these cations. The presence of excess of Al3+, Zn2+, Fe2+, Fe3+, Co2+, Ni2+, Mn2+, Cu2+, Cd2+, Hg2+ and Pb2+ cations caused an enhancement of anthryl fluorescence. Especially, the enhancement in case of the interaction of Hg2+ and Al3+ cations with the ligand was pronounced. 相似文献
54.
Hasan Tanak Yavuz Köysal Yasemin Ünver Metin Yavuz Şamil Işık Kemal Sancak 《Structural chemistry》2009,20(3):409-416
The Imidazole compound, Ethyl N′-3-(1H-imidazol-1-yl) propylcarbamoyl benzohydrazonate monohydrate, has been synthesized and
characterized by IR, NMR, electronic spectroscopy, and X-ray single-crystal determination. Molecular geometry from X-ray experiment
of the title compound in the ground state has been compared using the density functional method (B3LYP) with 6-31G+(d) basis
set. To determine conformational flexibility, molecular energy profile of the title compound was obtained by DFT calculations
with respect to two selected degrees of torsional freedom, which were varied from −180° to +180° in steps of 10°. Besides,
molecular electrostatic potential (MEP), natural bond orbitals (NBO), frontier molecular orbitals (FMO), and thermodynamic
properties were performed at B3LYP/6-31G+(d) level of theory. 相似文献
55.
Yasemin Yüksel Durmaz Görkem Yilmaz Yusuf Yağci 《Journal of polymer science. Part A, Polymer chemistry》2007,45(3):423-428
Photoactive N‐alkoxy 4‐phenyl pyridinium and N‐alkoxy isoquinolinium ion terminated polystyrenes with hexafluoroantimonate counter anion were prepared and characterized. For this purpose, mono‐ and dibrominated polystyrenes were prepared by atom transfer radical polymerization (ATRP). The reaction of these polymers with silver hexafluoroantimonate in the presence of 4‐phenylpyridine N‐oxide and isoquinoline N‐oxide in dichloromethane produced desired polymeric salts with the corresponding functionalities. Irradiation of these photoactive polystyrenes produced alkoxy radicals at chain ends capable of initiating free radical polymerization of methyl methacrylate (MMA). This way, depending on the number of functionality, AB or ABA type block copolymers were formed which were characterized with the aid of gel permeation chromatography and 1H NMR spectroscopy. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 423–428, 2007. 相似文献
56.
Undoped and tin (Sn) doped ZnO films have been deposited by sol gel spin coating method. The Sn/Zn nominal volume ratio was 1, 3 and 5% in the solution. The effect of Sn incorporation on structural and electro-optical properties of ZnO films was investigated. All the films have polycrystalline structure, with a preferential growth along the ZnO (002) plane. The crystallite size was calculated using a well-known Scherrer's formula and found to be in the range of 26-16 nm. X-ray diffraction patterns of the films showed that Sn incorporation leads to substantial changes in the structural characteristics of ZnO films. The SEM measurements showed that the surface morphology of the films was affected from the Sn incorporation. The highest average optical transmittance value in the visible region was belonging to the undoped ZnO film. The optical band gap and Urbach energy values of these films were determined. The absorption edge shifted to the lower energy depending on the Sn dopant. The shift of absorption edge is associated with shrinkage effect. The electrical conductivity of the ZnO film enhanced with the Sn dopant. From the temperature dependence of conductivity measurements, the activation energy of ZnO film increased with Sn incorporation. 相似文献
57.
Cationic PLA nanoparticles for DNA delivery: comparison of three surface polycations for DNA binding, protection and transfection properties 总被引:6,自引:0,他引:6
Munier S Messai I Delair T Verrier B Ataman-Onal Y 《Colloids and surfaces. B, Biointerfaces》2005,43(3-4):163-173
Biodegradable cationic nanoparticles (cNP) made of poly(lactide) (PLA) have been shown to be promising carrier systems for in vivo DNA delivery and immunization. In previous work, we have described a versatile approach for the elaboration of cationic PLA cNP based on the use of pre-formed particles and subsequent adsorption of a model polycation, the poly(ethylenimine) (PEI). Here, we evaluated two more polycations, chitosan and poly(2-dimethyl-amino)ethyl methacrylate (pDMAEMA)) to determine the most suitable one for the development of PLA cNP as DNA carriers. Cationic PLA-PEI, PLA-chitosan and PLA-pDMAEMA nanoparticles were compared for interaction with plasmid DNA and, more importantly, with regards to the biological properties of bound DNA. pDMAEMA coating yielded the most positively charged nanoparticles with the highest DNA binding capacity (32 mg/g). Loaded with DNA, all three cNP were in the same size range ( approximately 500 nm) and had a negative zeta potential (-50 mV). PLA-chitosan was the only cNP that released DNA at pH 7; the two others required higher pH. Adsorption and release from cNP did not alter structural and functional integrity of plasmid DNA. Moreover, DNA coated onto cNP was partially protected from nuclease degradation, although this protection was less efficient for PLA-chitosan than others. The highest transfection efficiency in cell culture was obtained with PLA-pDMAEMA carriers. We have shown that at least three different cationic polymers (chitosan, PEI, pDMAEMA) can be used for the production of PLA-based particulate DNA carriers and most probably other cationic polymers can also be used in the same purpose. PLA-pDMAEMA cNP were the most promising system for DNA delivery in this in vitro study. Our future work will focus on the in vivo evaluation of these gene delivery systems. 相似文献
58.
Alemdar Bayraktar Ahmet Can Altunişik Barış Sevim Murat Emre Kartal Temel Türker Yasemin Bilici 《Nonlinear dynamics》2009,58(4):655-673
In this paper, it is aimed to compare the near- and far-fault ground motion effects on the nonlinear dynamic response of dams
including dam–reservoir–foundation interaction. Two different types of dams, which are concrete arch and concrete faced rockfill
dams, are selected to investigate the near- and far-fault ground motion effects on the dam responses. The behavior of reservoir
water is taken into account using Lagrangian approach. The Drucker–Prager material model is employed in nonlinear analyses.
Near and far-fault strong ground motion records, which have approximately identical peak ground accelerations, of Loma Prieta
(1989) earthquake are selected for the analyses. Displacements, maximum and minimum principal stresses are determined using
the finite element method. The displacements and principal stresses obtained from the analyses of dams subjected to each fault
effect are compared with each other. It is clearly seen that there is more seismic demand on displacements and stresses when
the dam is subjected to near-fault ground motion. 相似文献
59.
Gülen Ferah Kemal Colakoglu Yasemin Oztekin Ciftci Soner Ozgen Sefa Kazanc 《Central European Journal of Physics》2007,5(2):207-220
In this study, molecular dynamics simulations are performed by using a modified form of Morse potential function in the framework
of the Embedded Atom Method (EAM). Temperature-and pressure-dependent behaviours of bulk modulus, second-order elastic constants
(SOEC), and the linear-thermal expansion coefficient is calculated and compared with the available experimental data. The
melting temperature is estimated from 3 different plots. The obtained results are in agreement with the available experimental
findings for iridium.
相似文献
60.
The purple-colored unique gem material is only found in the Harmanc?k (Bursa) region of the western Anatolia (Turkey). Therefore, it is specially called “Turkish purple jade or turkiyenite” on the worldwide gem market. Even though its jadeite implication is the principal constituent, the material cannot be considered as a single jadeite mineral since other implications are quartz, orthoclase, epidote, chloritoid and phlogopite minerals.Even if the analytical methods are used to characterize and identify the Turkish purple jade samples in detail, the luminescence spectra, especially photoluminescence features regarding to composite mineral implications of the material are important because of the existence the numerous characteristic broad and intensive luminescence bands in the samples. We can state that the UV-irradiation luminescence centers as photoluminescence (PL) are due to the overall signals in the Turkish purple jade samples. Accordingly, the distinctive photoluminescence peaks at 743, 717, 698, 484, 465 and 442 nm in PL-2D (counter diagram and sections) and PL-3D (sequence spectra) ranging between 300 and 900 nm of wavelengths, and between 220 and 340 K of temperatures are observed.Finally, photoluminescence features of the heterogeneous-structured material cannot be simply attributed to any chemical impurities, since the jade mass has numerous heterogeneous mineral constituents instead of a single jadeite mineral. Six different mineral implications and chemical impurities in the material composition display complex and individual all kind of luminescence features. Therefore, photoluminescence as well as radioluminescence, cathodoluminescence and thermoluminescence spectra provide positive identification regarding to the provenance (geographic origin) of the original Turkish purple jade (turkiyenite). 相似文献