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961.
Hydroxylation of the silica in microfabricated thin layer chromatography plates as probed by time‐of‐flight secondary ion mass spectrometry and diffuse reflectance infrared Fourier transform spectroscopy 下载免费PDF全文
Supriya S. Kanyal Bhupinder Singh Cody V. Cushman Daniel T. Jankowski Matthew R. Linford 《Surface and interface analysis : SIA》2015,47(3):340-344
Microfabricated silica thin layer chromatography (TLC) plates have previously been prepared on patterned carbon nanotube forests. The high temperatures used in their fabrication reduce the number of hydroxyl groups on their surfaces. Fortunately, silica can be rehydroxylated. In diffuse reflectance infrared Fourier transform spectroscopy (DRIFT), a silanol peak below 3740 cm?1 indicates a well‐hydroxylated silica surface that is fit for chromatography. Hydroxylations of our materials with HF are so effective that it is not possible to discern the position of this peak. In contrast, this signal is discernable when the plates are treated with NH4OH. To find a more convenient method for studying the surfaces of TLC plates, time‐of‐flight secondary ion mass spectroscopy (ToF‐SIMS) was considered. ToF‐SIMS is advantageous because multiple microfabricated TLC plates must be scraped to obtain enough silica for one DRIFT analysis, while static SIMS can be performed on very small regions (500 × 500 µm2 or less) of individual plates. Ratios of the SiOH+ and Si+ ToF‐SIMS signals for microfabricated TLC plates correlated well with ~3740 cm?1 silanol peaks from DRIFT. Thus, SIMS allows direct analysis of all of our treated and untreated plates, including those hydroxylated with HF. The best hydroxylation condition for HF, which was better than any studied for NH4OH, was around 150 ppm at room temperature. The best hydroxylation condition for NH4OH was 50 °C for 72 h. ToF‐SIMS versus DRIFT results of commercial TLC plates were also obtained and evaluated. Copyright © 2014 John Wiley & Sons, Ltd. 相似文献
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Kaur Jagjeet Dubey Vikas Parganiha Yogita Singh Deepti Suryanarayana N. S. 《Research on Chemical Intermediates》2015,41(6):3597-3621
Research on Chemical Intermediates - In this paper we review the luminescence properties of Pr3+-doped CaTiO3 phosphors, the different methods of sample preparation, and characterization of the... 相似文献
965.
Combined Experimental and Computational Investigations of Rhodium‐Catalysed CH Functionalisation of Pyrazoles with Alkenes 下载免费PDF全文
Dr. Andrés G. Algarra Prof. David L. Davies Dr. Qudsia Khamker Prof. Stuart A. Macgregor Dr. Claire L. McMullin Kuldip Singh Dr. Barbara Villa‐Marcos 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(7):3087-3096
Detailed experimental and computational studies have been carried out on the oxidative coupling of the alkenes C2H3Y (Y=CO2Me ( a ), Ph ( b ), C(O)Me ( c )) with 3‐aryl‐5‐R‐pyrazoles (R=Me ( 1 a ), Ph ( 1 b ), CF3 ( 1 c )) using a [Rh(MeCN)3Cp*][PF6]2/Cu(OAc)2 ? H2O catalyst system. In the reaction of methyl acrylate with 1 a , up to five products ( 2 aa – 6 aa ) were formed, including the trans monovinyl product, either complexed within a novel CuI dimer ( 2 aa ) or as the free species ( 3 aa ), and a divinyl species ( 6 aa ); both 3 aa and 6 aa underwent cyclisation by an aza‐Michael reaction to give fused heterocycles 4 aa and 5 aa , respectively. With styrene, only trans mono‐ and divinylation products were observed, whereas with methyl vinyl ketone, a stronger Michael acceptor, only cyclised oxidative coupling products were formed. Density functional theory calculations were performed to characterise the different migratory insertion and β‐H transfer steps implicated in the reactions of 1 a with methyl acrylate and styrene. The calculations showed a clear kinetic preference for 2,1‐insertion and the formation of trans vinyl products, consistent with the experimental results. 相似文献
966.
M. Sc. Mukesh Kumar Singh Prof. Gopalan Rajaraman 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(3):980-983
This theoretical study suggests that CH???π stacking interactions between monomeric units can be used to design novel single‐chain magnets (SCMs), as the sign of coupling is predictable and such chains inherently yield negative axial anisotropy, a condition often difficult to achieve in conventional SCMs. 相似文献
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Anuj Kumar Yuvraj Singh Negi Veena Choudhary Nishi Kant Bhardwaj 《International Journal of Polymer Analysis and Characterization》2017,22(2):139-151
Cellulose nanocrystal-reinforced poly(vinyl alcohol)/silica glass hybrid scaffolds were fabricated using the freeze-drying method. In this study, we develop molecular-level-based hybrid scaffolds with possible bioactivity behavior by adding silica sol–gel. The results showed a highly porous structure and a significant improvement in mechanical performance (stiffness) of hybrid scaffolds with an increased content of cellulose nanocrystals followed by the addition of silica-based bioactive glass. In vitro cell study with MC3T3-E1 cells on hybrid scaffolds for 1 and 3 days revealed good cell adhesion and growth. Thus, the obtained hybrid scaffold may be a competitive candidate for bone tissue engineering applications. 相似文献
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Arjun K. Mishra Nidhi Singh Pragati Agnihotri Shikha Mishra Saurabh P. Singh Bala K. Kolli Kwang Poo Chang Amogh A. Sahasrabuddhe M. I. Siddiqi J. Venkatesh Pratap 《Journal of computer-aided molecular design》2017,31(6):547-562
Nucleoside diphosphate kinases (NDKs) are ubiquitous enzymes that catalyze the transfer of the γ-phosphate moiety from an NTP donor to an NDP acceptor, crucial for maintaining the cellular level of nucleoside triphosphates (NTPs). The inability of trypanosomatids to synthesize purines de novo and their dependence on the salvage pathway makes NDK an attractive target to develop drugs for the diseases they cause. Here we report the discovery of novel inhibitors for Leishmania NDK based on the structural and functional characterization of purified recombinant NDK from Leishmania amazonensis. Recombinant LaNDK possesses auto-phosphorylation, phosphotransferase and kinase activities with Histidine 117 playing an essential role. LaNDK crystals were grown by hanging drop vapour diffusion method in a solution containing 18% PEG-MME 500, 100 mM Bis-Tris propane pH 6.0 and 50 mM MgCl2. It belongs to the hexagonal space group P6322 with unit cell parameters a?=?b?=?115.18, c?=?62.18 Å and α?=?β?=?90°, γ?=?120°. The structure solved by molecular replacement methods was refined to crystallographic R-factor and Rfree values of 22.54 and 26.52%, respectively. Molecular docking and dynamics simulation-based virtual screening identified putative binding compounds. Protein inhibition studies of selected hits identified five inhibitors effective at micromolar concentrations. One of the compounds showed ~45% inhibition of Leishmania promastigotes proliferation. Analysis of inhibitor-NDK complexes reveals the mode of their binding, facilitating design of new compounds for optimization of activities as drugs against leishmaniasis. 相似文献