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101.
Summary An algorithm is described for numerically evaluating Cauchy principal value (c.p.v.) integrals of the type. The remainder is expressed as a contour integral, from which realistic asymptotic estimates are obtained. 相似文献
102.
Shenghan Teng Dr. Zhiwei Jiao Prof. Dr. Yonggui Robin Chi Prof. Dr. Jianrong Steve Zhou 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(6):2266-2270
Palladium-catalyzed three-component carboetherification of cyclic alkenes proceeded to give trans adducts exclusively with excellent enantioselectivity through a Wacker-type pathway. The reaction is also applicable to other oxygen nucleophiles, such as water, phenols, and carboxylic acids, as well as some electron-poor aryl amines. 相似文献
103.
104.
Laurence Muhr Steve Pontvianne Katalin Selmeczi Cdric Paris Sandrine Boschi‐Muller Laetitia Canabady‐Rochelle 《Journal of separation science》2020,43(11):2031-2041
Some metal‐chelating peptides have antioxidant properties, with potential nutrition, health, and cosmetics applications. This study aimed to simulate their separation on immobilized metal ion affinity chromatography from their affinity constant for immobilized metal ion determined in surface plasmon resonance, both technics are based on peptide‐metal ion interactions. In our approach, first, the affinity constant of synthetic peptides was determined by surface plasmon resonance and used as input data to numerically simulate the chromatographic separation with a transport‐dispersive model based on Langmuir adsorption isotherm. Then, chromatographic separation was applied on the same peptides to determine their retention time and compare this experimental tR with the simulated tR obtained from simulation from surface plasmon resonance data. For the investigated peptides, the relative values of tR were comparable. Hence, our study demonstrated the pertinence of such numerical simulation correlating immobilized metal ion affinity chromatography and surface plasmon resonance. 相似文献
105.
Kalina Mambourg Laurie Bodart Nikolay Tumanov Steve Lanners Johan Wouters 《Acta Crystallographica. Section C, Structural Chemistry》2020,76(3):205-211
The condensation reaction of 2‐mercapto‐3‐methoxybenzaldehyde with 3‐aminopyridine afforded an unexpected N‐alkylated [1,5]dithiocine instead of the N‐salicylideneaniline. The proposed mechanism for this condensation involves a strong intramolecular hydrogen bond between the thiol and the amine groups, leading to a second condensation. The corresponding product, i.e. 4,10‐dimethoxy‐13‐(pyridin‐3‐yl)‐6H,12H‐6,12‐epiminodibenzo[b,f][1,5]dithiocine methanol 0.463‐solvate, C21H18N2O2S2·0.463CH3OH, was characterized by single‐crystal X‐ray diffraction analysis. The supramolecular structure shows π–π stacking and S…S interactions in the crystal packing. Within the asymmetric unit, two geometries of the N atom are observed. Although a planar geometry should be expected, a pyramidal one is observed due to the crystal packing. The presence of the two geometries was further supported by density functional theory (DFT) calculations that show an electronic energy difference of less than 2 kJ mol?1 between the two conformers. 相似文献
106.
Andrew J. Morgan Kevin T. Murray Mauro Prasciolu Holger Fleckenstein Oleksandr Yefanov Pablo Villanueva-Perez Valerio Mariani Martin Domaracky Manuela Kuhn Steve Aplin Istvan Mohacsi Marc Messerschmidt Karolina Stachnik Yang Du Anja Burkhart Alke Meents Evgeny Nazaretski Hanfei Yan Xiaojing Huang Yong S. Chu Henry N. Chapman Sa&#x;a Bajt 《Journal of Applied Crystallography》2020,53(4):927-936
The ever‐increasing brightness of synchrotron radiation sources demands improved X‐ray optics to utilize their capability for imaging and probing biological cells, nano‐devices and functional matter on the nanometre scale with chemical sensitivity. Hard X‐rays are ideal for high‐resolution imaging and spectroscopic applications owing to their short wavelength, high penetrating power and chemical sensitivity. The penetrating power that makes X‐rays useful for imaging also makes focusing them technologically challenging. Recent developments in layer deposition techniques have enabled the fabrication of a series of highly focusing X‐ray lenses, known as wedged multi‐layer Laue lenses. Improvements to the lens design and fabrication technique demand an accurate, robust, in situ and at‐wavelength characterization method. To this end, a modified form of the speckle tracking wavefront metrology method has been developed. The ptychographic X‐ray speckle tracking method is capable of operating with highly divergent wavefields. A useful by‐product of this method is that it also provides high‐resolution and aberration‐free projection images of extended specimens. Three separate experiments using this method are reported, where the ray path angles have been resolved to within 4 nrad with an imaging resolution of 45 nm (full period). This method does not require a high degree of coherence, making it suitable for laboratory‐based X‐ray sources. Likewise, it is robust to errors in the registered sample positions, making it suitable for X‐ray free‐electron laser facilities, where beam‐pointing fluctuations can be problematic for wavefront metrology. 相似文献
107.
Bifurcated halogen bonds are constructed with FBr and FI as Lewis acids, paired with NH3 and NCH bases. The first type considered places two bases together with a single acid, while the reverse case of two acids sharing a single base constitutes the second type. These bifurcated systems are compared with the analogous H-bonds wherein FH serves as the acid. In most cases, a bifurcated system is energetically inferior to a single linear bond. There is a larger energetic cost to forcing the single σ-hole of an acid to interact with a pair of bases, than the other way around where two acids engage with the lone pair of a single base. In comparison to FBr and FI, the H-bonding FH acid is better able to participate in a bifurcated sharing with two bases. This behavior is traced to the properties of the monomers, in particular the specific shape of the molecular electrostatic potential, the anisotropy of the orbitals of the acid and base that interact directly with one another, and the angular extent of the total electron density of the two molecules. 相似文献
108.
The ability of B atoms on two different molecules to engage with one another in a noncovalent diboron bond is studied by ab initio calculations. Due to electron donation from its substituents, the trivalent B atom of BYZ2 (Z=CO, N2, and CNH; Y=H and F) has the ability to in turn donate charge to the B of a BX3 molecule (X=H, F, and CH3), thus forming a B⋅⋅⋅B diboron bond. These bonds are of two different strengths and character. BH(CO)2 and BH(CNH)2, and their fluorosubstituted analogues BF(CO)2 and BF(CNH)2, engage in a typical noncovalent bond with B(CH3)3 and BF3, with interaction energies in the 3–8 kcal/mol range. Certain other combinations result in a much stronger diboron bond, in the 26–44 kcal/mol range, and with a high degree of covalent character. Bonds of this type occur when BH3 is added to BH(CO)2, BH(CNH)2, BH(N2)2, and BF(CO)2, or in the complexes of BH(N2)2 with B(CH3)3 and BF3. The weaker noncovalent bonds are held together by roughly equal electrostatic and dispersion components, complemented by smaller polarization energy, while polarization is primarily responsible for the stronger ones. 相似文献
109.
Over the last years, scientific interest in noncovalent interactions based on the presence of electron-depleted regions called σ-holes or π-holes has markedly accelerated. Their high directionality and strength, comparable to hydrogen bonds, has been documented in many fields of modern chemistry. The current review gathers and digests recent results concerning these bonds, with a focus on those systems where both σ and π-holes are present on the same molecule. The underlying principles guiding the bonding in both sorts of interactions are discussed, and the trends that emerge from recent work offer a guide as to how one might design systems that allow multiple noncovalent bonds to occur simultaneously, or that prefer one bond type over another. 相似文献
110.
Enas Mahmoud Amer Saber H. Saber Ahmad Abo Markeb Amal A. Elkhawaga Islam M. A. Mekhemer Abdel-Naser A. Zohri Turki S. Abujamel Steve Harakeh Elham A. Abd-Allah 《Molecules (Basel, Switzerland)》2021,26(8)
Beta glucan (β-glucan) has promising bioactive properties. Consequently, the use of β-glucan as a food additive is favored with the dual-purpose potential of increasing the fiber content of food products and enhancing their health properties. Our aim was to evaluate the biological activity of β-glucan (antimicrobial, antitoxic, immunostimulatory, and anticancer) extracted from Saccharomyces cerevisiae using a modified acid-base extraction method. The results demonstrated that a modified acid-base extraction method gives a higher biological efficacy of β-glucan than in the water extraction method. Using 0.5 mg dry weight of acid-base extracted β-glucan (AB extracted) not only succeeded in removing 100% of aflatoxins, but also had a promising antimicrobial activity against multidrug-resistant bacteria, fungi, and yeast, with minimum inhibitory concentrations (MIC) of 0.39 and 0.19 mg/mL in the case of resistant Staphylococcus aureus (MRSA) and Pseudomonas aeruginosa, respectively. In addition, AB extract exhibited a positive immunomodulatory effect, mediated through the high induction of TNFα, IL-6, IFN-γ, and IL-2. Moreover, AB extract showed a greater anticancer effect against A549, MDA-MB-232, and HepG-2 cells compared to WI-38 cells, at high concentrations. By studying the cell death mechanism using flow-cytometry, AB extract was shown to induce apoptotic cell death at higher concentrations, as in the case of MDA-MB-231 and HePG-2 cells. In conclusion, the use of a modified AB for β-glucan from Saccharomyces cerevisiae exerted a promising antimicrobial, immunomodulatory efficacy, and anti-cancer potential. Future research should focus on evaluating β-glucan in various biological systems and elucidating the underlying mechanism of action. 相似文献