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11.
Katritzky AR Akhmedov NG Doskocz J Hall CD Akhmedova RG Majumder S 《Magnetic resonance in chemistry : MRC》2007,45(1):5-23
The GIAO (Gauge Including Atomic Orbitals) DFT (Density Functional Theory) method is applied at the B3LYP/6-31+G(d,p)//B3LYP/6-31+G(d), B3LYP/6-311++G(d,p)//B3LYP/6-31+G(d), B3LYP/6-311+G (2d,p)//B3LYP/6-31+G(d) and B3LYP/6-311++G(d,p)//B3LYP/6-311++G(d,p) levels of theory for the calculation of proton and carbon chemicals shifts and coupling constants for 25 nitro-substituted five-membered heterocycles. Difference (1D NOE) spectra in combination with long-range gHMBC experiments were used as tools for the structural elucidation of nitro-substituted five-membered heterocycles. The assigned NMR data (chemical shifts and coupling constants) for all compounds were found to be in good agreement with theoretical calculations using the GIAO DFT method. The magnitudes of one-bond (1JCH) and long-range (nJCH, n>1) coupling constants were utilized for unambiguous differentiation between regioisomers of nitro-substituted five-membered heterocycles. 相似文献
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Saha R.K. Majumdar Rena Pal Pratibha Bhattacharyya D.P. 《Czechoslovak Journal of Physics》1999,49(10):1503-1507
Analytical calculations have been done to estimate the energy spectra of the secondary electrons originated from the decay of charged and neutral pions initiated on the upper atmosphere from the primary nucleon–air interactions in the energy range (4–100) GeV. The calculations are valid up to an atmospheric depth of about (3.8–7.4) g.cm–2. The derived results are compared with the observed electron fluxes available from the balloon flight experiments of MASS2, HEAT, magnetic spectrometer system of Golden et al., instrument using scintillating fibers of Nishimura et al., and BETS. 相似文献
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Rena Haruki Hironori Kouno Masanori Hosoyamada Taku Ogawa Nobuhiro Yanai Nobuo Kimizuka 《化学:亚洲杂志》2019,14(10):1723-1728
Molecular self‐assembly is a powerful means to construct nanoscale materials with advanced photophysical properties. Although the protection of the photo‐excited states from oxygen quenching is a critical issue, it still has been in an early phase of development. In this work, we demonstrate that a simple and typical molecular design for aqueous supramolecular assembly, modification of the chromophoric unit with hydrophilic oligo(ethylene glycol) chains and hydrophobic alkyl chains, is effective to avoid oxygen quenching of triplet–triplet annihilation‐based photon upconversion (TTA‐UC). While a TTA‐UC emission is completely quenched when the donor and acceptor are molecularly dispersed in chloroform, their aqueous co‐assemblies exhibit a clear upconverted emission in air‐saturated water even under extremely low chromophore concentrations down to 40 μm . The generalization of this nano‐encapsulation approach offers new functions and applications using oxygen‐sensitive species for supramolecular chemistry. 相似文献
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Remarkably favorable hydration of carbonyl substituents in dicationic bis(arene) ruthenium complexes
Velarde EL Stephen RA Mansour RN Hoang LT Burkey DJ 《Journal of the American Chemical Society》2003,125(5):1188-1189
The addition of water and methanol to the carbonyl substituents in the dicationic bis(arene)ruthenium complexes [(p-cymene)Ru(C6H5CHO)][OTf]2 (1) and [(p-cymene)Ru(C6H5C(O)CH3)][OTf]2 (2) is remarkably favorable-the equilibrium constants for these reactions are 1 million times greater than those for uncomplexed benzaldehyde and acetophenone. The addition of methanol to the carbonyl group in the o-anisaldehyde complex, [(p-cymene)Ru(C6H4{OCH3}CHO)][OTf]2 (6), occurs with a high degree of kinetic selectivity (94% de). 相似文献
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Nanyan Rena Zhang Sean Yu Philip Tiller Suzie Yeh Elizabeth Mahan William Bart Emary 《Rapid communications in mass spectrometry : RCM》2009,23(7):1085-1094
The quantitative capabilities of a linear ion trap high‐resolution mass spectrometer (LTQ‐Orbitrap™) were investigated using full scan mode bracketing the m/z range of the ions of interest and utilizing a mass resolution (mass/FWHM) of 15000. Extracted ion chromatograms using a mass window of ±5–10 mmu centering on the theoretical m/z of each analyte were generated and used for quantitation. The quantitative performance of the LTQ‐Orbitrap™ was compared with that of a triple quadrupole (API 4000) operating using selected reaction monitoring (SRM) detection. Comparable assay precision, accuracy, linearity and sensitivity were observed for both approaches. The concentrations of actual study samples from 15 Merck drug candidates reported by the two methods were statistically equivalent. Unlike SRM being a tandem mass spectrometric (MS/MS)‐based detection method, a high resolution mass spectrometer operated in full scan does not need MS/MS optimization. This approach not only provides quantitative results for compounds of interest, but also will afford data on other analytes present in the sample. An example of the identification of a major circulating metabolite for a preclinical development study is demonstrated. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献
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Katritzky AR Scriven EF Majumder S Akhmedova RG Vakulenko AV Akhmedov NG Murugan R Abboud KA 《Organic & biomolecular chemistry》2005,3(3):538-541
Nitration of pyridines 1a-o with nitric acid in trifluoroacetic anhydride, gave the corresponding 3-nitropyridines 6a-n in yields of 10-83%. 相似文献
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[reaction: see text] Lindlar semihydrogenation of a vitamin D type trienyne leads spontaneously to 9 alpha,19-methano-1 alpha,25-dihydroxyvitamin D3. The intermediate tetraene resulting from the reduction undergoes a rapid, stereoselective 8pi electron electrocyclization affording a novel steroid containing a linearly fused ABC (six-eight-six) 1,3,5-cyclooctatriene carbon framework. 相似文献
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Tsuruoka T Takahashi R Nakamura T Fujii M Akamatsu K Nawafune H 《Chemical communications (Cambridge, England)》2008,(14):1641-1643
The significant fluorescence enhancement of immobilized CdTe nanocrystals through chemical surface modifications is described, enabling us to fabricate stable, highly luminescent thin films and patterns of nanocrystal mono- and mutilayers. 相似文献
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<正>An example of crystalline CO_2-based polymer from the asymmetric alternating copolymerization of CO_2 and cyclohexene oxide is reported.Isotacticity of poly(cyclohexene carbonate)(PCHC)has the critical influence on the crystallinity,and only copolymers with a isotacticity of more than 90%are crystallizable.The stereoregular PCHC is a typical semi-crystalline thermoplastic,and possesses a high melting point(T_m)of 215-230℃and a decomposition temperature of ca.310℃.The spherulitic morphology of(R)-PCHC grows in a clockwise spiral from a center,and that of (S)-PCHC is a counterclockwise spiral,while the stereocomplex of(S)-PCHC/(R)-PCHC(1/1 mass ratio)presents lath-like dendritic crystal.The novel crystalline CO_2-based polycarbonate represents a rare example of optically active polymers with unique crystallization behavior.Our findings reflect the critical influence of stereoregularity on the crystallization for this kind of polymeric materials,and may lead to developments of thermal-resistance CO_2 copolymers for application in engineering thermoplastics. 相似文献