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91.
Sepideh Sharif Dr. Michael J. Rodriguez Dr. Yu Lu Dr. Michael E. Kopach Dr. David Mitchell Dr. Howard N. Hunter Prof. Michael G. Organ 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(57):13099-13103
NaBHT (sodium butylated hydroxytoluene), a hindered and soluble base for the efficient arylation of various base-sensitive amines and (hetero)aryl halides has been found to have an unanticipated role as a hydride donor to reduce (hetero)aryl halides and allylic acetates. Mechanistic studies have uncovered that NaBHT, but not BHT, can deliver multiple hydrides through oxidation of the benzylic methyl group in NaBHT to the aldehyde. Further, performing the reduction with NaBHT-d20 has revealed that the redox-active benzylic position is not the only hydride donor site from NaBHT with one hydride in three coming, presumably, from the tert-butyl groups. The reduction works well under mild conditions and, incredibly, only consumes 20 percent of the NaBHT in the process; the remaining 80 percent can be readily recovered in pure form and reused. This, combined with the low cost of the material in ton-scale quantity, makes it practical and attractive for wider use in industry at scale. 相似文献
92.
Gholizadeh Khasevani Sepideh Gholami Mohammad Reza 《Research on Chemical Intermediates》2019,45(3):1341-1356
Research on Chemical Intermediates - In this study, we synthesized novel visible light photocatalyst MIL-88A/BiOI using depositing BiOI particles on the surface of a metal–organic framework... 相似文献
93.
Prof. Dr. Roman V. Shchepin Dr. Jonathan R. Birchall Dr. Nikita V. Chukanov Dr. Kirill V. Kovtunov Prof. Dr. Igor V. Koptyug Prof. Dr. Thomas Theis Prof. Dr. Warren S. Warren Prof. Dr. Juri G. Gelovani Prof. Dr. Boyd M. Goodson Prof. Dr. Sepideh Shokouhi Prof. Dr. Matthew S. Rosen Prof. Dr. Yi-Fen Yen Prof. Dr. Wellington Pham Prof. Dr. Eduard Y. Chekmenev 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(37):8829-8836
The NMR hyperpolarization of uniformly 15N-labeled [15N3]metronidazole is demonstrated by using SABRE-SHEATH. In this antibiotic, the 15NO2 group is hyperpolarized through spin relays created by 15N spins in [15N3]metronidazole, and the polarization is transferred from parahydrogen-derived hydrides over six chemical bonds. In less than a minute of parahydrogen bubbling at approximately 0.4 μT, a high level of nuclear spin polarization (P15N) of around 16 % is achieved on all three 15N sites. This product of 15N polarization and concentration of 15N spins is around six-fold better than any previous value determined for 15N SABRE-derived hyperpolarization. At 1.4 T, the hyperpolarized state persists for tens of minutes (relaxation time, T1≈10 min). A novel synthesis of uniformly 15N-enriched metronidazole is reported with a yield of 15 %. This approach can potentially be used for synthesis of a wide variety of in vivo metabolic probes with potential uses ranging from hypoxia sensing to theranostic imaging. 相似文献
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Sepideh Parvizpour Jafar Razmara Aizi Nor Mazila Ramli Rosli Md Illias Mohd Shahir Shamsir 《Journal of computer-aided molecular design》2014,28(6):685-698
The structure of a novel psychrophilic β-mannanase enzyme from Glaciozyma antarctica PI12 yeast has been modelled and analysed in detail. To our knowledge, this is the first attempt to model a psychrophilic β-mannanase from yeast. To this end, a 3D structure of the enzyme was first predicted using a threading method because of the low sequence identity (<30 %) using MODELLER9v12 and simulated using GROMACS at varying low temperatures for structure refinement. Comparisons with mesophilic and thermophilic mannanases revealed that the psychrophilic mannanase contains longer loops and shorter helices, increases in the number of aromatic and hydrophobic residues, reductions in the number of hydrogen bonds and salt bridges and numerous amino acid substitutions on the surface that increased the flexibility and its efficiency for catalytic reactions at low temperatures. 相似文献
96.
Reza Ghiasi Fahimeh Zafarniya Sepideh Ketabi 《Russian Journal of Inorganic Chemistry》2017,62(10):1371-1378
In this investigation, quantum chemical calculations using MPW1PW91 method were applied to analyze of the solvent effect on the structural, vibrational analysis, thermochemical parameters and first hyperpolarizability for CpMe2Ta(benzyne) complex. The solvent effects on the structure and properties were examined by the self-consistent reaction field theory (SCRF) based on Polarizable Continuum Model (PCM). Good correlations exist between these parameters and dielectric constants of solvents. The wavenumbers of the IR-active symmetric stretching vibrations of Ta-Me in different solvents were correlated with the Kirkwood–Bauer–Magat equation (KBM). In addition, Monte Carlo simulations using standard procedure of Metropolis sampling were applied to investigate of the solvation of CpMe2Ta(benzyne) complex. In addition, the bonding interaction between the CpTaMe2 and benzyne fragments was analyzed by means of the energy decomposition analysis (EDA). 相似文献
97.
Abbas Yousefpour Sepideh Amjad Iranagh Yousef Nademi Hamid Modarress 《International journal of quantum chemistry》2013,113(15):1919-1930
Naproxen and relafen, as nonsteroidal antiinflammatory drugs, were simulated in neutral and charged forms and their effects on a lipid bilayer membrane were investigated by molecular dynamics simulation using Groningen machine for chemical simulations software (GROMACS). Simulation of 10 systems was performed, which included different dosages of the drug molecules, naproxen and Relafen, in charged and neutral forms, and a mixture of naproxen and Relafen in neutral forms. The effects of the mixture and the individual drugs' dosages on membrane properties, such as electrostatic potential, order parameter, diffusion coefficients, and hydrogen bond formation, were analyzed. Hydration of the drugs in the membrane system was investigated using radial distribution function analysis. Using fully hydrated dimyristoylphosphatidylcholine (DMPC) as a reference system, 128 lipid molecules and water molecules were simulated exclusively, and the same simulation technique was performed on 10 other systems, including drug mixtures and a DMPC membrane. Angular distributions of lipid chains of the membrane were calculated, and the effects of the drug insertion and chain orientation in the membrane were evaluated. © 2013 Wiley Periodicals, Inc. 相似文献
98.
Vahideh Dolatyari Hamid R. Shahsavari Sepideh Habibzadeh Reza Babadi Aghakhanpour Sareh Paziresh Mohsen Golbon Haghighi Mohammad Reza Halvagar 《Molecules (Basel, Switzerland)》2021,26(7)
A series of cycloplatinated(II) complexes with general formula of [PtMe(Vpy)(PR3)], Vpy = 2-vinylpyridine and PR3 = PPh3 (1a); PPh2Me (1b); PPhMe2 (1c), were synthesized and characterized by means of spectroscopic methods. These cycloplatinated(II) complexes were luminescent at room temperature in the yellow–orange region’s structured bands. The PPhMe2 derivative was the strongest emissive among the complexes, and the complex with PPh3 was the weakest one. Similar to many luminescent cycloplatinated(II) complexes, the emission was mainly localized on the Vpy cyclometalated ligand as the main chromophoric moiety. The present cycloplatinated(II) complexes were oxidatively reacted with MeI to yield the corresponding cycloplatinated(IV) complexes. The kinetic studies of the reaction point out to an SN2 mechanism. The complex with PPhMe2 ligand exhibited the fastest oxidative addition reaction due to the most electron-rich Pt(II) center in its structure, whereas the PPh3 derivative showed the slowest one. Interestingly, for the PPhMe2 analog, the trans isomer was stable and could be isolated as both kinetic and thermodynamic product, while the other two underwent trans to cis isomerization. 相似文献
99.
Khalil Farhadi Sepideh Banisaeid Arezu Jamali Hamid Zebhi Zahed Ghelichkhah Hedayat Khalili Robab Abbasi 《中国化学会会志》2015,62(12):1149-1154
Electrochemical polymerization of tyramine was achieved on copper electrode surface from tyramine in 0.3 M oxalic acid (pH=1.2) solution by using cyclic voltammetry technique. The formation of polytyramine nanoparicles (PTN) were characterized by cyclic voltammetry (CV), fourier transform infrared‐attenuated total reflectance (FTIR‐ATR) spectroscopy and scanning electron microscopy (SEM). The corrosion behavior of PTN coated copper was investigated by means of the change of open circuit potential with exposure time (Eocp t), electrochemical impedance spectroscopy (EIS) and anodic polarization curves in 3.5 % NaCl solutions at room temperature. The obtained results showed the shift of corrosion potential toward positive values for electropolymerized copper and a significant decrease in corrosion current and corrosion rate in comparison with bare copper, so that the PTNs coating could be used as an important protection against corrosion of copper. 相似文献
100.
In this note, we characterize the solution to a system of elliptic integro-differential equations describing a phenotypically structured population subject to mutation, selection, and migration. Generalizing an approach based on the Hamilton–Jacobi equations, we identify the dominant terms of the solution when the mutation term is small (but nonzero). This method was initially used, for different problems arisen from evolutionary biology, to identify the asymptotic solutions, while the mutations vanish, as a sum of Dirac masses. A key point is a uniqueness property related to the weak KAM theory. This method allows us to go further than the Gaussian approximation commonly used by biologists, and is an attempt to fill the gap between the theories of adaptive dynamics and quantitative genetics. 相似文献