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101.
J. C. Evans K. R. N. Rao S. K. Jackson C. C. Rowlands M. D. Barratt 《Journal of separation science》1985,8(12):829-830
Radicals generated in linoleic acid and deuterated linoleic acid have been trapped by the spin trap 2-methyl-2-nitroso-propane (MNP) and identified by electron spin resonance (ESR) and ENDOR spectroscopy. The formation of two distinct secondary alkyl radical adducts (one conjugated, the other non-conjugated, as shown by their UV absorption spectra) was demonstrated by 11, 11-dideuterio-9-cis-12-cis-linoleic acid using HPLC and ESR spectroscopy. 相似文献
102.
《Arabian Journal of Chemistry》2020,13(5):5277-5283
The new title two-dimensional hetero-tetra nuclear Cu3–Na coordination polymer {[NaCu3Cl(cpiap)2(H2O)3]n·6nH2O} (1) consists of crystallographically two-independent copper(II) centers, each bridged by a sodium cation through carboxylate-oxygen of the deprotonated H3cpiap ligand (H3cpiap = 2-(carboxyphenyl)iminoaceticpropanoic acid) to CuII (2) and CuII (2−) cations, and through water molecules to CuII (1) cation. CuII (2) and CuII (1) cations are bridged by carboxylate-oxygen atoms of the ligand in a syn-anti mode which, alternate regularly within the chain being bridged by a tetra coordinated sodium cation. Each CuII (2) and CuII (2−) cation in (1) is in an octahedral environment formed by four carboxylate-oxygens from two cpiap3− ligands, one nitrogen atom and a bridging chloride atom. CuII (1) cation is in a square pyramidal environment formed by three water molecules and two carboxylate-oxygens from two cpiap3− ligands. The ligand acts simultaneously as monodentate and tridentate toward CuII (1) and CuII (2) cations respectively. The lattice water molecules involved in OH···O hydrogen bonding are situated in the void spaces between layers. The zigzag chains, which run along the b-axes further construct three-dimensional metal-organic framework via hydrogen bonding and weak face-to-face π-π interactions. Weak CH···O interactions are also present. 相似文献
103.
It is well known that porphyrin derivatives play a key role in the primary process of photo-synthesis[1], in which porphyrins directly absorb the sunlight or indirectly acquire excitation en-ergy from light-harvesting antenna system to reach their excited state, and then donate electrons to quinone acceptors to yield a series of charge-separated species. In general, only first singlet ex-cited state of porphyrins is involved in energy transfer process[2]. However, highly excited state (S2 stat… 相似文献
104.
New spin-state-selective (S3) NMR pulse sequences exclusively applying cross-polarization schemes to achieve optimum homonuclear and heteronuclear 1H-X coherence transfer are reported for the simple and accurate measurement of the magnitude and sign of heteronuclear coupling constants for samples at natural abundance. The proposed spin-edited HCP-TOCSY experiments are based on clean heteronuclear S3 excitation, generated by simultaneous co-addition of two independent in-phase and anti-phase components created during the mixing heteronuclear J-cross-polarization (HCP) step, which is finally transferred to other protons by a conventional homonuclear TOCSY mechanism. Selective 1D and non-selective 2D approaches for the easy determination of long-range proton-carbon and proton-nitrogen coupling constants on any protonated and non-protonated heteronuclei are presented and discussed for several organic molecules. 相似文献
105.
106.
A. V. Kulikov A. S. Komissarova A. F. Shestakov L. S. Fokeeva 《Russian Chemical Bulletin》2007,56(10):2026-2033
Solutions of the basic form of polyaniline in m-cresol were studied by ESR and optical spectroscopy in the visible region. m-Cresol can slowly (during one month) protonate polyaniline. For the first time characteristic features of spin crossover
were found: sharp changes in the magnetic susceptibility and the ESR line width of polyaniline at ∼200 and 250 K, a smooth
decrease in the susceptibility and absorption with the temperature increase from 293 to 423 K, and the temperature hysteresis.
The temperature-induced structural rearrangements of polyaniline are caused, most likely, by singlet-triplet transitions in
relatively short sections of the polymer chain. The model of short sections permits to explain the origin of the temperature-independent
part of susceptibility. Quantum-chemical calculations for the aniline dimers and tetramers describe correctly the singlet-triplet
splitting value, thermochromism, and HFS constants in the spectrum of polyaniline.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 1959–1966, October, 2007. 相似文献
107.
DFT calculations have been performed to determine the isomer shift for a series of iron(II) clusters with nitrogen-containing ligands which serve as models of coordination units in Fe(II) complexes with 1,2,4-triazoles possessing a 1 A 1 ? 5 T 2 spin transition. Good agreement has been found between the theoretical and experimental values of the isomer shift for both low-and high-spin phases. Our calculations confirmed the hypothesis about relationship between the experimentally observed differences in the isomer shift for the low-spin phases of the complexes and variations of the Fe-N mean bond length. 相似文献
108.
A novel methodology in on-line pyrolysis-gas chromatography (Py-GC) for the fast analysis of fatty acids in vegetable oils with minimal sample treatment and the use of non-toxic reagents is described. Pyrolysis at 500 degrees C for 10 s of sub-microgram quantity of vegetable oil dissolved in dimethyl carbonate (DMC) and in the presence of nanopowder titanium silicon oxide resulted in the production of fatty acid methyl esters (FAMEs) as unique products. Pyrolysis performed by means of a resistively heated filament pyrolyser interfaced to a GC-MS apparatus enabled the direct analysis of evolved FAMEs. The DMC/Py-GC-MS analysis was tested on soybean, coconut, linseed, walnut and olive oil and the results compared to the classical BF(3)-methanol as reference methodology. The DMC method exhibited a lower precision and was biased towards lower levels of polyunsaturated fatty acids (PUFA) in comparison to the BF(3)-methanol method, but was more advantageous in terms of reduced sample treatment, waste generation and risk factors of employed chemicals. 相似文献
109.
High nuclearity paramagnetic, spin-coupled transition metal clusters and grids are fascinating chemists and physicists partly because of their structural beauty, and the challenge of creating them, but also because of their novel physical properties. Magnetic interactions between the spin centers are a primary focus. This review will examine a selection of Mn(II) polynuclear grids and clusters, with nuclearities in the range Mn4 to Mn9. Theoretical treatments of the magnetic properties are discussed, and approaches to solving the exchange problem for ‘large’ spin systems related to computational difficulties. A freely available software package (MAGMUN4.1) is presented as a means of dealing simply with spin-coupled clusters in general, and symmetry reduction methods are discussed briefly as a means of dealing with ‘large’ spin systems. 相似文献
110.
A novel hybrid optimization method called quantum stochastic tunneling has been recently introduced. Here, we report its implementation within a new docking program called EasyDock and a validation with the CCDC/Astex data set of ligand-protein complexes using the PLP score to represent the ligand-protein potential energy surface and ScreenScore to score the ligand-protein binding energies. When taking the top energy-ranked ligand binding mode pose, we were able to predict the correct crystallographic ligand binding mode in up to 75% of the cases. By using this novel optimization method run times for typical docking simulations are significantly shortened. 相似文献