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101.
Antony Wing Hung Ng Samuel Kin-Man Lai Chi-Chung Yee Ho Yu Au-Yeung 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2022,134(1):e202110200
A branched [8]catenane from an efficient one-pot synthesis (72 % HPLC yield, 59 % isolated yield) featuring the simultaneous use of three kinds of templates and cucurbit[6]uril-mediated azide–alkyne cycloaddition (CBAAC) for ring-closing is reported. Design and assembly of the [8]catenane precursors are unexpectedly complex that can involve cooperating, competing and non-influencing interactions. Due to the branched structure, dynamics of the [8]catenane can be modulated in different extent by rigidifying/loosening the mechanical bonds at different regions by using solvent polarity, acid-base and metal ions as the stimuli. This work not only highlights the importance of understanding the delicate interplay of the weak and non-obvious supramolecular interactions in the synthesis of high-order [n]catenane, but also demonstrates a complex control of dynamics and flexibility for exploiting [n]catenanes applications. 相似文献
102.
Mohammad G. Al-Thiabat Fadi G. Saqallah Amirah Mohd Gazzali Noratiqah Mohtar Beow Keat Yap Yee Siew Choong Habibah A Wahab 《Molecules (Basel, Switzerland)》2021,26(4)
Folate receptor alpha (FRα) is known as a biological marker for many cancers due to its overexpression in cancerous epithelial tissue. The folic acid (FA) binding affinity to the FRα active site provides a basis for designing more specific targets for FRα. Heterocyclic rings have been shown to interact with many receptors and are important to the metabolism and biological processes within the body. Nineteen FA analogs with substitution with various heterocyclic rings were designed to have higher affinity toward FRα. Molecular docking was used to study the binding affinity of designed analogs compared to FA, methotrexate (MTX), and pemetrexed (PTX). Out of 19 FA analogs, analogs with a tetrazole ring (FOL03) and benzothiophene ring (FOL08) showed the most negative binding energy and were able to interact with ASP81 and SER174 through hydrogen bonds and hydrophobic interactions with amino acids of the active site. Hence, 100 ns molecular dynamics (MD) simulations were carried out for FOL03, FOL08 compared to FA, MTX, and PTX. The root mean square deviation (RMSD) and root mean square fluctuation (RMSF) of FOL03 and FOL08 showed an apparent convergence similar to that of FA, and both of them entered the binding pocket (active site) from the pteridine part, while the glutamic part was stuck at the FRα pocket entrance during the MD simulations. Molecular mechanics Poisson-Boltzmann surface accessible (MM-PBSA) and H-bond analysis revealed that FOL03 and FOL08 created more negative free binding and electrostatic energy compared to FA and PTX, and both formed stronger H-bond interactions with ASP81 than FA with excellent H-bond profiles that led them to become bound tightly in the pocket. In addition, pocket volume calculations showed that the volumes of active site for FOL03 and FOL08 inside the FRα pocket were smaller than the FA–FRα system, indicating strong interactions between the protein active site residues with these new FA analogs compared to FA during the MD simulations. 相似文献
103.
Effects of Y incorporation in TaON gate dielectric on electrical performance of GaAs metal–oxide–semiconductor capacitor 下载免费PDF全文
In this study, GaAs metal–oxide–semiconductor (MOS) capacitors using Y‐incorporated TaON as gate dielectric have been investigated. Experimental results show that the sample with a Y/(Y + Ta) atomic ratio of 27.6% exhibits the best device characteristics: high k value (22.9), low interfacestate density (9.0 × 1011 cm–2 eV–1), small flatband voltage (1.05 V), small frequency dispersion and low gate leakage current (1.3 × 10–5A/cm2 at Vfb + 1 V). These merits should be attributed to the complementary properties of Y2O3 and Ta2O5:Y can effectively passivate the large amount of oxygen vacancies in Ta2O5, while the positively‐charged oxygen vacancies in Ta2O5 are capable of neutralizing the effects of the negative oxide charges in Y2O3. This work demonstrates that an appropriate doping of Y content in TaON gate dielectric can effectively improve the electrical performance for GaAs MOS devices.
104.
Continuum generation from normally dispersive ultrahigh-numerical-aperture fibers deteriorates in relatively short times, limiting its application as a practical optical source for high-resolution optical coherence tomography. We find that reversible light-induced structural modification of fiber optic materials, rather than permanent optical damage, is responsible for this deterioration. By examining how the optical properties of corresponding light-induced waveguides depend on pumping wavelength, we isolate a waveguide that is beneficial for stable continuum generation. The performance deterioration due to the formation of other waveguides can be reversed by overwriting them with this particular waveguide. 相似文献
105.
Elnaz Miandoabchi Farzaneh Daneshzand Reza Zanjirani Farahani Wai Yuen Szeto 《The Journal of the Operational Research Society》2015,66(6):894-913
This paper aims to model and investigate the discrete urban road network design problem, using a multi-objective time-dependent decision-making approach. Given a base network made up with two-way links, candidate link expansion projects, and candidate link construction projects, the problem determines the optimal combination of one-way and two-way links, the optimal selection of capacity expansion projects, and the optimal lane allocations on two-way links over a dual time scale. The problem considers both the total travel time and the total CO emissions as the two objective function measures. The problem is modelled using a time-dependent approach that considers a planning horizon of multiple years and both morning and evening peaks. Under this approach, the model allows determining the sequence of link construction, the expansion projects over a predetermined planning horizon, the configuration of street orientations, and the lane allocations for morning and evening peaks in each year of the planning horizon. This model is formulated as a mixed-integer programming problem with mathematical equilibrium constraints. In this regard, two multi-objective metaheuristics, including a modified non-dominated sorting genetic algorithm (NSGA-II) and a multi-objective B-cell algorithm, are proposed to solve the above-mentioned problem. Computational results for various test networks are also presented in this paper. 相似文献
106.
Xuan Thang Cao Ali Md Showkat Chan Park Yeong Soon Gal 《Molecular Crystals and Liquid Crystals》2015,618(1):103-110
Poly(?-caprolactone) grafted poly(2-hydroxyethyl methacrylate) functionalized hydroxyapatite (HAP@PHEMA-g-PCL) nanocomposites were synthesized by the combination of reversible addition fragmentation chain transfer (RAFT) polymerization and ring-opening polymerization (ROP). The RAFT agent was anchored on the surface of hydroxyapatite nanocrystals (HAPs) through the silane condensation process of 3-chloropropyltrimethoxysilane followed by reaction with potassium xanthogenate. Poly(2-hydroxyethyl methacrylate) (PHEMA) was covalently functionalized on the surface of HAPs by RAFT polymerization. Then, poly(?-caprolactone) (PCL) was grafted on HAPs by ROP based on the hydroxyl groups of PHEMA to afford HAP@PHEMA-g-PCL. The structure and composition of HAP@PHEMA-g-PCL nanocomposites were characterized by FT-IR, XRD, and TGA analyses. The morphology and formation of the polymer encapsulating HAPs were demonstrated from SEM and TEM images, while the 1H MNR analysis of the cleaved PHEMA-g-PCL confirmed the grafting. 相似文献
107.
Gold‐Catalyzed Cycloisomerization of 1,6,8‐Dienyne Carbonates and Esters to cis‐Cyclohepta‐4,8‐diene‐Fused Pyrrolidines 下载免费PDF全文
Dr. Weidong Rao Sally Stuart Neil Berry Prof. Dr. Philip Wai Hong Chan 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(41):13174-13180
A synthetic approach that provides access to cis‐cyclohepta‐4,8‐diene‐fused pyrrolidines efficiently through AuI‐catalyzed cycloisomerization of 1,6,8‐dienyne carbonates and esters at a low catalyst loading of 2 mol % is reported. Starting carbonates and esters with a pendant alkyl group on the terminal alkenyl carbon center were found to favor tandem 1,2‐acyloxy migration/cyclopropanation followed by Cope rearrangement of the resulting cis‐3‐azabicyclo[3.1.0]hexane intermediate. On the other hand, substrates containing a terminal diene or starting materials in which the distal alkene moiety bears a phenyl substituent were observed to undergo competitive but reversible 1,3‐acyloxy migration prior to the nitrogen‐containing bicyclic ring formation. The delineated reaction mechanism also provides experimental evidence for the reversible interconversion between the oft‐proposed organogold intermediates obtained in this step of the tandem process. 相似文献
108.
Back Cover: Synthesis,Characterization, Self‐Assembly,Gelation, Morphology and Computational Studies of Alkynylgold(III) Complexes of 2,6‐Bis(benzimidazol‐2′‐yl)pyridine Derivatives (Chem. Eur. J. 32/2014) 下载免费PDF全文
109.
Dr. Tao Xu Dr. Chi Wai Cheung Prof. Dr. Xile Hu 《Angewandte Chemie (International ed. in English)》2014,53(19):4910-4914
Iron catalysis has been developed for the intermolecular 1,2‐addition of perfluoroalkyl iodides to alkynes and alkenes. The catalysis has a wide substrate scope and high functional‐group tolerance. A variety of perfluoroalkyl iodides including CF3I can be employed. The resulting perfluoroalkylated alkyl and alkenyl iodides can be further functionalized by cross‐coupling reactions. This methodology provides a straightforward and streamlined access to perfluoroalkylated organic molecules. 相似文献
110.
Dr. Benjamin M. Partridge Jorge Solana González Prof. Hon Wai Lam 《Angewandte Chemie (International ed. in English)》2014,53(25):6523-6527
1,4‐Metal migrations enable the remote functionalization of C? H bonds, and have been utilized in a wide variety of valuable synthetic methods. The vast majority of existing examples involve the 1,4‐migration of palladium or rhodium. Herein, the stereoselective synthesis of complex polycycles by the iridium‐catalyzed arylative cyclization of alkynones with arylboronic acids is described. To our knowledge, these reactions involve the first reported examples of 1,4‐iridium migration. 相似文献