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121.
Peleyeju Moses G. Mgedle Nande Viljoen Elvera L. Scurrel Mike S. Ray Sekhar C. 《Research on Chemical Intermediates》2021,47(10):4213-4226
Research on Chemical Intermediates - The application of microwave energy in the synthesis of catalytic materials has been indicated to induce desirable effects that lead to improved activity.... 相似文献
122.
Julia Beerhues Maren Neubrand Dr. Sebastian Sobottka Dr. Nicolás I. Neuman Hannes Aberhan Shubhadeep Chandra Prof. Dr. Biprajit Sarkar 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(21):6557-6568
Carbene-based radicals are important for both fundamental and applied chemical research. Herein, extensive electrochemical investigations of nine different 1,2,3-triazolylidene selenium adducts are reported. It is found that the half-wave potentials of the first reduction of the selones correlate with their calculated LUMO levels and the LUMO levels of the corresponding triazolylidene-based mesoionic carbenes (MICs). Furthermore, unexpected quasi-reversibility of the reduction of two triazoline selones, exhibiting comparable reduction potentials, was discovered. Through UV/Vis/NIR and EPR spectroelectrochemical investigations supported by DFT calculations, the radical anion was unambiguously assigned to be triazoline centered. This electrochemical behavior was transferred to a triazolylidene-type MIC-gold phenyl complex resulting in a MIC-radical coordinated AuI species. Apart from UV-Vis-NIR and EPR spectroelectrochemical investigations of the reduction, the reduced gold-coordinated MIC radical complex was also formed in situ in the bulk through chemical reduction. This is the first report of a monodentate triazolylidene-based MIC ligand that can be reduced to its anion radical in a metal complex. The results presented here provide design principles for stabilizing radicals based on MICs. 相似文献
123.
Shivanand M. Pudakalakatti Kousik Chandra Ravula Thirupathi Hanudatta S. Atreya 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(48):15719-15722
An NMR‐based approach for rapid characterization of translational diffusion of molecules has been developed. Unlike the conventional method of acquiring a series of 2D 13C and 1H spectra, the proposed approach involves a single 2D NMR spectrum, which can be acquired in minutes. Using this method, it was possible to detect the presence of intermediate oligomeric species of diphenylalanine in solution during the process of its self‐assembly to form nanotubular structures. 相似文献
124.
Anil Kumar Gunthanakkala Madhu Sekhar Mangali Padmavathi Venkatapuram Padmaja Adivireddy 《Journal of heterocyclic chemistry》2020,57(12):4164-4174
A new class of bis(arylsulfonylmethylazolyl)pyridines and bis(arylaminosulfonylmethyl-azolyl)pyridines were synthesized from the synthetic intermediates methyl arylsulfonylacetic acid hydrazide and methyl arylaminosulfonylacetic acid hydrazide adopting a green methodology-ultrasonication. All the synthesized compounds were resulted in higher yield and in shorter reaction times. The spectral parameters such as IR, 1H NMR, 13C NMR, mass and microanalyzes were used to determine the structures of all the synthesized compounds and were assayed for antioxidant activity. The bis(arylaminosulfonylmethylazolyl)pyridines showed higher radical scavenging activity than the bis(arylsulfonylmethylazolyl)pyridines. Besides, unsubstituted, and methyl substituted compounds exhibited greater activity. Among all the tested compounds 8b and 11b were identified as potential antioxidants. 相似文献
125.
126.
The broadening as well as shift in the photoluminescence spectra of K2[Pt(CN)4] · 3 H2O, Ba[Pt(CN)4] · 4 H2O, CdS:Te and Ru(C15H11N3)2I2 · H2O crystals take place with their grinding. The original vibronic peaks at 632 and 628 nm of CdS:Te and Ru(C15H11N3)2I2 · H2O crystals, respectively, disappear with the grinding. A new vibronic peak at 650 nm appears with grinding of Ru(C15H11N3)2I2 · H2O crystals. It is concluded that the change in the photoluminescence spectra is attributed to the creation of dislocations during the process of grinding. 相似文献
127.
Thin film capacitors of CeO2 were fabricated by thermal evaporation. The dielectric properties of these films were studied in the frequency range 0.05–16 KHz at various temperatures, starting from liquid nitrogen temperature to 390 K. The effect of annealing on capacitance and tan δ were studied for different frequencies. The behaviour was explained on the basis of relief in strain energy. The plot between current density and temperature was drawn, and from the slope of the plot the activation energy was calculated and found to be 0.52 ev. The results were discussed. 相似文献
128.
Cerium Oxide films were prepared by vacuum thermal evaporation from tantalum boat in a conventional vacuum coating unit. Current-voltage characteristics were studied for different film thicknesses. The breakdown voltage (VB) and dielectric field strength (EB) were calculated. It is found that the breakdown voltage increases and dielectric field strength decreases as the thickness of the film increases. The applicability of Forlani-Minnaja relation is discussed. Current-voltage characteristics were also drawn at different temperatures and breakdown voltages were calculated. The breakdown voltage decreases as the temperature of the structure increases but the variation is nonlinear. The variation of current density with temperature was studied and the activation energy for the migration of charge carriers was calculated and it is about 0.52 ev. The results were discussed. 相似文献
129.
Lauren M. Reid Ileana Guzzetti Tor Svensson Anna-Carin Carlsson Wu Su Tomas Leek Lena von Sydow Werngard Czechtizky Marija Miljak Chandra Verma Leonardo De Maria Jonathan W. Essex 《Chemical science》2022,13(7):1957
Understanding the conformational ensembles of intrinsically disordered proteins and peptides (IDPs) in their various biological environments is essential for understanding their mechanisms and functional roles in the proteome, leading to a greater knowledge of, and potential treatments for, a broad range of diseases. To determine whether molecular simulation is able to generate accurate conformational ensembles of IDPs, we explore the structural landscape of the PLP peptide (an intrinsically disordered region of the proteolipid membrane protein) in aqueous and membrane-mimicking solvents, using replica exchange with solute scaling (REST2), and examine the ability of four force fields (ff14SB, ff14IDPSFF, CHARMM36 and CHARMM36m) to reproduce literature circular dichroism (CD) data. Results from variable temperature (VT) 1H and Rotating frame Overhauser Effect SpectroscopY (ROESY) nuclear magnetic resonance (NMR) experiments are also presented and are consistent with the structural observations obtained from the simulations and CD. We also apply the optimum simulation protocol to TP2 and ONEG (a cell-penetrating peptide (CPP) and a negative control peptide, respectively) to gain insight into the structural differences that may account for the observed difference in their membrane-penetrating abilities. Of the tested force fields, we find that CHARMM36 and CHARMM36m are best suited to the study of IDPs, and accurately predict a disordered to helical conformational transition of the PLP peptide accompanying the change from aqueous to membrane-mimicking solvents. We also identify an α-helical structure of TP2 in the membrane-mimicking solvents and provide a discussion of the mechanistic implications of this observation with reference to the previous literature on the peptide. From these results, we recommend the use of CHARMM36m with the REST2 protocol for the study of environment-specific IDP conformations. We believe that the simulation protocol will allow the study of a broad range of IDPs that undergo conformational transitions in different biological environments.A protocol for simulating intrinsically disordered peptides in aqueous and hydrophobic solvents is proposed. Results from four force fields are compared with experiment. CHARMM36m performs the best for the simulated IDPs in all environments. 相似文献
130.
The present paper reports for the first time an exact analytic expression that can be used for obtaining fracture stress σF, when fracture occurs in the elastic limit and also when fracture occurs after general yield (σF > σY) in a brittle solid. The present paper may provide a new basis to fracture-safe design of brittle materials. 相似文献