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1.
Buda C Kazi AB Dinescu A Cundari TR 《Journal of chemical information and modeling》2005,45(4):965-970
Several hypotheses to elucidate the linkage isomer preference of the thiocyanate (SCN(-)) ion have been offered. For complexes with small coordination numbers (i.e., 1 and 2) and groups 11 (Cu-triad) and 12 (Zn-triad) metals, different levels of theory and a variety of basis sets have been employed to study linkage isomerism. Similar results are obtained for all density functionals tested, pure and hybrid. Overall, good agreement, vis-à-vis experimentally identified linkage isomers, is achieved for ab initio techniques, whereas semiempirical quantum mechanical methods show a bias toward S-ligated isomers. Despite the seeming ease for the a priori prediction of the most stable thiocyanate isomers using acid/base principles, this research highlights the sensitivity of quantitative calculations of transition-metal linkage isomerism to the choice of basis set and electron correlation, particularly with post-Hartree-Fock treatments. 相似文献
2.
Two-dimensional capillary electrophoresis was used for the separation of proteins and biogenic amines from the mouse AtT-20 cell line. The first-dimension capillary contained a TRIS–CHES–SDS–dextran buffer to perform capillary sieving electrophoresis, which is based on molecular weight of proteins. The second-dimension capillary contained a TRIS–CHES–SDS buffer for micellar electrokinetic capillary chromatography. After a 61-s preliminary separation, fractions from the first-dimension capillary were successively transferred to the second-dimension capillary, where they further separated by MECC. The two-dimensional separation required 60 min. 相似文献
3.
Mechanisms for the initial stage of glyceraldehyde and glycine Maillard reaction under different pH conditions have been proposed, following usually the Hodge-scheme. Computations have been performed on the mechanisms at the standard state to test the possibility of the formation of different compounds, through evaluating the changes in Gibb's free energy during the reaction. Electronic energy changes during the reaction have also been evaluated. Glyceraldehyde+deprotonated glycine reaction has been found to be the most favorable for the formation of the Amadori rearrangement products in both gaseous and aqueous states. Due to the possibility of the production of both enol and keto forms of the Amadori rearrangement product, the rate of browning in glyceraldehyde+deprotonated glycine reaction is assumed to be faster than the others. Glyceraldehyde+unionized glycine reaction has been found to be more plausible for the formation of the keto form of the Amadori rearrangement products, particularly, in the gaseous phase. Glyceraldehyde+protonated glycine and glyceraldehyde+glycine zwitterion reactions are not favorable for the formation of the Amadori rearrangement products. Formation of hydroxyacetaldehyde from glyceralaldehyde, as one of the possible C2-fragmentation product, has been found to be favorable in the aqueous state. 相似文献
4.
Mohammad Abul‐Haj Miguel Quirs Juan M. Salas 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(8):934-935
The title compound, [Ni(NCS)2(C5H4N4O)2(H2O)2], crystallizes in the triclinic space group P. The molecular unit contains two neutral molecules of 4,5‐dihydro‐1,2,4‐triazolo[1,5‐a]pyrimidin‐5‐one (5HtpO) coordinated through the N atom in position 3, two thiocyanate ligands coordinated through their N atoms and two water molecules completing an octahedral environment around the NiII ion, which lies on a centre of inversion. The structure is stabilized by hydrogen bonding. Distances in the coordination sphere are Ni—N3(5HtpO) 2.132 (2), Ni—O(water) 2.085 (2) and Ni—N(thiocyanato) 2.040 (2) Å. 相似文献
5.
6.
Nabil Abdul‐Kader Saleh Hussein El‐Abd Saltani Fadhil Abbas Al‐Issa Ahmad Abul‐kasem Errabie Al‐Sadek Gomaa Melad 《中国化学会会志》2013,60(11):1353-1358
The antifungal and antioxidant activities of thirty newly synthesized 4‐thiazolidinone (TZON) derivatives were assessed against some fungal species including Candida albicans and Aspergillus niger. The introduction of different arylidene moieties at 5‐positions of the thiazolidinone ring successfully enhanced its biological activity. The structure–activity relationships revealed that 4‐thiazolidinone derivatives harboring dicarboxyethyl (at the 2‐ethenyl) and p‐nitrophenylhydrazyl arm (at the 5‐arylidine positions of the thiazolidinone ring) display considerable antifungal and antioxidant properties. 相似文献
7.
8.
Abul K. Mallik Hongdeng Qiu Makoto Takafuji Hirotaka Ihara 《Analytical and bioanalytical chemistry》2014,406(14):3507-3515
This work reports a new imidazolium and l-alanine derived copolymer-grafted silica stationary phase for ready separation of complex isomers using high-performance liquid chromatography (HPLC). For this purpose, 1-allyl-3-octadecylimidazolium bromide ([AyImC18]Br) and N-acryloyl-l-alanine sodium salt ([AAL]Na) ionic liquids (IL) monomers were synthesized. Subsequently, the bromide counteranion was exchanged with the 2-(acrylamido)propanoate organic counteranion by reacting the [AyImC18]Br with excess [AAL]Na in water. The obtained IL cation–anion monomer pair was then copolymerized on mercaptopropyl-modified silica (Sil-MPS) via a surface-initiated radical chain-transfer reaction. The selective retention behaviors of polycyclic aromatic hydrocarbons (PAHs), including some positional isomers, steroids, and nucleobases were investigated using the newly obtained Sil-poly(ImC18-AAL), and octadecyl silylated silica (ODS) was used as the reference column. Interesting results were obtained for the separation of PAHs, steroids, and nucleobases with the new organic phase. The results showed that the Sil-poly(ImC18-AAL) presented multiple noncovalent interactions, including hydrophobic, π–π, carbonyl–π, and ion–dipole interactions for the separation of PAHs and dipolar compounds. Only pure water was sufficient as the mobile phase for the separation of the nucleobases. Ten nucleosides and bases were separated, using only water as the mobile phase, within a very short time using the Sil-poly(ImC18-AAL), which is otherwise difficult to achieve using conventional hydrophobic columns such as ODS. The combination of electrostatic and hydrophobic interactions are important for the effective separation of such basic compounds without the use of any organic additive as the eluent on the Sil-poly(ImC18-AAL) column. Figure
Separation of pyrimidines including (5) 5-fluorouracil, (6) uracil, (7) 5-bromouracil, (8) thymine, (9) cytosine, and (10) 4,6-diaminopyrimidine on Sil-poly(ImC18-AAL). Mobile phase, pure water; column temperature, 40 °C; flow rate, 1.00 ml min–1 相似文献
9.
P. Müller‐Buschbaum J. Perlich M. M. Abul Kashem L. Schulz S. V. Roth Y. J. Cheng J. S. Gutmann 《固体物理学:研究快报》2007,1(3):119-121
Nanostructures formed in a titanium dioxide (TiO2)–poly(styrene)‐block‐poly(ethyleneoxide) nanocomposite film on top of fluor‐doped tin oxide (FTO) layers are investigated. The combinatorial approach is based on probing a wedge‐shaped FTO‐gradient with grazing incidence small angle X‐ray scattering (GISAXS) in combination with a moderate micro‐focus X‐ray beam. The characteristic lateral length is given by adjacent nanowire‐shaped TiO2 regions. It decreases from 200 nm on the thick FTO layer to 90 nm on the bare glass surface.
10.
Chen HT Yang H Singh R O'Hara JF Azad AK Trugman SA Jia QX Taylor AJ 《Physical review letters》2010,105(24):247402
In this Letter, we present resonance properties in terahertz metamaterials consisting of a split-ring resonator array made from high-temperature superconducting films. By varying the temperature, we observe efficient metamaterial resonance switching and frequency tuning. The results are well reproduced by numerical simulations of metamaterial resonance using the experimentally measured complex conductivity of the superconducting film. We develop a theoretical model that explains the tuning features, which takes into account the resistive resonance damping and additional split-ring inductance contributed from both the real and imaginary parts of the temperature-dependent complex conductivity. The theoretical model further predicts more efficient resonance tuning in metamaterials consisting of a thinner superconducting split-ring resonator array, which are also verified in subsequent experiments. 相似文献