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Wyniki wyszukiwania dla: fluorescence quantum yield
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Rotational state-changing collisions of C2H− and C2N− anions with He under interstellar and cold ion trap conditions: A computational comparison
PublikacjaWe present an extensive range of quantum calculations for the state-changing rotational dynamics involving two simple molecular anions that are expected to play some role in the evolutionary analysis of chemical networks in the interstellar environments, C2H− (X1Σ+) and C2N− (X3Σ−), but for which inelastic rates are only known for C2H−. The same systems are also of direct interest in modeling selective photo-detachment experiments...
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Information transfer during the universal gravitational decoherence
PublikacjaRecently Pikovski et al. (Nat Phys 11:668, 2015) have proposed in an intriguing universal decoherence mechanism, suggesting that gravitation may play a conceptually important role in the quantum-to-classical transition, albeit vanishingly small in everyday situations. Here we analyze information transfer induced by this mechanism. We show that generically on short time-scales, gravitational decoherence leads to a redundant information...
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From unextendible product bases to genuinely entangled subspaces
PublikacjaUnextendible product bases (UPBs) are interesting mathematical objects arising in composite Hilbert spaces that have found various applications in quantum information theory, for instance in a construction of bound entangled states or Bell inequalities without quantum violation. They are closely related to another important notion, completely entangled subspaces (CESs), which are those that do not contain any fully separable pure...
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Coupled cluster and DFT calculations of 14N nuclear quadrupole coupling constants
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Electric and magnetic dipole shielding constans for the ground state of the relativistic hydrogen-like atom: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublikacjaStosując rozwinięcie sturmowskie funkcji Greena-Diraca-Coulomba, znaleziono wyrażenie analityczne dla stałych ekranowania elektrycznego i magnetycznego relatywistycznego atomu wodoropodobnego w stanie podstawowym.
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Large-scale DFT calculations in implicit solvent-A case study on the T4 lysozyme L99A/M102Q protein
PublikacjaW ostatnich latach zaproponowano szereg modeli typu implicit solvent, ktore bazują na bezpośrednim rozwiązaniu niejednorodnego równania Poissona w przestrzeni rzeczywistej. Modele te charakteryzują się elegancją, ponieważ wnęka, w której umieszczona jest molekuła substancji rozpuszczanej zdefiniowana jest bezpośrednio w funkcji gęstości elektronowej, a rozkład ładunku jest w sposób samouzgodniony polaryzowany dzięki reakcji dielektryka,...
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Can cooperativity in hydrophobic association be reproduced correctly by implicit solvation models?
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Dipole-bound anions supported by charge-transfer interaction: Anionic states of HnF3?nN ? BH3 and H3N ? BHnF3?n (n = 0, 1, 2, 3)
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Toward the preparation of the HAuF6 , HAu2 F11 , and HAu3 F16 superacids: Theoretical study
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Low-energy (0.1 eV) electron attachment S?S bond cleavage assisted by Coulomb stabilization
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Optical Theorem Helps Understand Thresholds of Lasing in Microcavities With Active Regions
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Multi-state multi-reference Møller-Plesset second-order perturbation theory for molecular calculations
PublikacjaThis work presents multi‐state multi‐reference Møller–Plesset second‐order perturbation theory as a variant of multi‐reference perturbation theory to treat electron correlation in molecules. An effective Hamiltonian is constructed from the first‐order wave operator to treat several strongly interacting electronic states simultaneously. The wave operator is obtained by solving the generalized Bloch equation within the first‐order...
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Variational principles for bound states of Schrödinger and Dirac equations allowing the use of discontinuous trial functions
PublikacjaWe present systematic constructions of variational principles for energies of bound states of the Schroedinger and Dirac equations. The principles allow the use of discontinuous trial functions. The method employed is based on a generalized Lagrange procedure. Relationships between our variational principles and those available in the literature are established.
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Oversizing the photovoltaic generator capacity in a micro photovoltaic plant
PublikacjaA significant part of photovoltaic micro installations in Poland is characterized by photovoltaic generator oversizing in relation to the inverter. The idea of oversizing, however, still raises doubts among some plant owners. In the paper, the energy yield of installation with an oversized and not oversized photovoltaic generator is presented on selected examples, showing the legitimacy of oversizing.
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Biorefinery Approach for H2 and Acids Production Based on Uncontrolled pH Fermentation of an Industrial Effluent
PublikacjaIn this work, the feasibility of uncontrolled pH acidogenic fermentation of industrial organic effluent from corn-bioethanol production was studied and modelled by using a Monod-based mathematical model. In order to do that, several tests were carried out at different initial pH values, ranging from 4 to 6. The experimental data showed a pH reduction during the fermentation process due to the generation of short-chain acids. When...
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The effect of aeration mode (intermittent vs. continuous) on nutrient removal and greenhouse gas emissions in the wastewater treatment plant of Corleone (Italy)
PublikacjaThe paper reports the results of an experimental study aimed at comparing two configurations of a full-scale wastewater treatment plant (WWTP): conventional activated sludge (CAS) and oxic-settling-anaerobic process (OSA) with intermittent aeration (IA). A comprehensive monitoring campaign was carried out to assess multiple parameters for comparing the two configurations: carbon and nutrient removal, greenhouse gas emissions, respirometric...
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Can architecture be 11-dimensional? The nature of space in the architecture of the digital world era
PublikacjaThis research aims to explore the development of architectural theories about ‘architectural dimensions’ and look at architecture as a multidimensional space. It is important to understand that with today's development of virtual reality technology and through the combination of theories of physics and architecture, a new possibility of creating space has emerged. The arguments are made through inductive reasoning and grounded...
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Novel single-stranded DNA-binding protein from psyvhrophilic bacterium Psychrobacter arcticus
PublikacjaTo study the biochemical properties of SSB from Psychrobacter arcticus (ParSSB), we have cloned the ssb genes obtained by PCR and have developed Escherichia coli overexpression systems. The gene consists of an open reading frame of 642 nucleotides encoding SSB protein of 213 amino acids with a calculated molecular mass of 22.8 kDa. The amino-acid sequence of ParSSB exhibits 49% identity and 57% similarity to Escherichia coli SSB....
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Expression of cyclin D1 after treatment with doxorubicin in the HL-60 cell line
PublikacjaIncreased levels of cyclin D1 and amplification of CCND1 gene occur in many types of cancers. We have followed the expression of cyclin D1 after treatment with doxorubicin with reference to cell death and other possible therapeutic implications. The effect of the treatment on the cell cycle, survival, intracellular level (flow cytometry), and intracellular localization of cyclin D1 (fluorescence microscopy) and expression of...
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Feasibility study of a Raman spectroscopic route to drug detection
PublikacjaWe present an surface-enhanced Raman spectroscopy (SERS) approach for detection of drugs of abuse in whole human blood. We utilize a near infrared laser with 830 nm excitation wavelength in order to reduce the influence of fluorescence on the spectra of blood. However, regular plasmon resonance peak of plasmonic nanoparticles, such as silver or gold fall in a much lower wavelength regime about 400 nm. Therefore, we have shifted...
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A highly thermostable, homodimeric single-stranded DNA-binding protein from Deinococcus radiopugnans
PublikacjaWe report the identification and characterization of the single-stranded DNA-binding protein (SSB) from the mesophile and highly radiation-resistant Deinococcus radiopugnans (DrpSSB). PCR-derived DNA fragment containing the complete structural gene for DrpSSB protein was cloned and expressed in Escherichia coli. The gene consisting of an open reading frame of 900 nucleotides encodes a protein of 300 amino acids with a calculated...
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Enhancing colloidal stability of nanodiamond via surface modification with dendritic molecules for optical sensing in physiological environments
PublikacjaPre-treatment of diamond surface in low-temperature plasma for oxygenation and in acids for carboxylation was hypothesized to promote the branching density of the hyperbranched glycidol polymer. This was expected to increase the homogeneity of the branching level and suppress interactions with proteins. As a result, composite nanodiamonds with reduced hydrodynamic diameters that are maintained in physiological environments were...
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Vacuum ultraviolet photoionization and ionic fragmentation of the isoxazole molecules
PublikacjaThe photofragmentation of the isoxazole molecules producing ionized atomic and molecular fragments was investigated in the photon energy range of 9e32 eV, using synchrotron radiation excitation combined with ion time-of-flight spectrometry. Twenty-one well resolved cations were identified in the mass spectra of the isoxazole, and their appearance energies were determined. The yield curves of these cations were obtained in the photon...
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Arabinoxylans: A review on protocols for their recovery, functionalities and roles in food formulations
PublikacjaArabinoxylans (AXs) are compounds with high nutritional value and applicability, including prebiotics or supplementary ingredients, in food manufacturing industries. Unfortunately, the recovery of AXs may require advanced separation and integrated strategies. Here, an analysis of the emerging techniques to extract AXs from cereals and their by-products is discussed. This review covers distinct methods implemented over the last...
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Charge dependence of fragmentation process induced by ion collisions with furan molecule
PublikacjaThe goal of this work is to describe the system evolution after ion-molecule interaction. We combine different quantum chemistry and statistical mechanics approaches in order to give extended description of the process. Herein we report on a recent study of the fragmentation mechanism of neutral, singly- and doubly-ionized furan molecule in the gas phase.
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Entanglement-swapping boxes and their communication properties
PublikacjaWe pose the fundamental question of communication properties of primitives irrespectively of their implementation. To illustrate the idea we introduce the concept of entanglement-swapping boxes, i.e., we consider any quantum operations which perform entanglement swapping, not necessarily via simple quantum teleportation. We ask a question about the properties of such boxes, i.e., what local operations and how much classical communication...
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NbIr 2 B 2 and TaIr 2 B 2 – New Low Symmetry Noncentrosymmetric Superconductors with Strong Spin–Orbit Coupling
PublikacjaSuperconductivity was first observed more than a century ago, but the search for new superconducting materials remains a challenge. The Cooper pairs in superconductors are ideal embodiments of quantum entanglement. Thus, novel superconductors can be critical for both learning about electronic systems in condensed matter and for possible application in future quantum technologies. Here two previously unreported materials, NbIr2B2...
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Fast Algorithms for Identification of Time-Varying Systems with Both Smooth and Discontinuous Parameter Changes
PublikacjaThe problem of noncausal identification of a time-varying linear system subject to both smooth and occasional jump-type changes is considered and solved using the preestimation technique combined with the basis function approach to modeling the variability of system parameters. The proposed estimation algorithms yield very good parameter tracking results and are computationally attractive.
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Optical Magnetometry Based on Nanodiamonds with Nitrogen-Vacancy Color Centers
PublikacjaNitrogen-vacancy color centers in diamond are a very promising medium for many sensing applications such as magnetometry and thermometry. In this work, we study nanodiamonds deposited from a suspension onto glass substrates. Fluorescence and optically detected magnetic resonance spectra recorded with the dried-out nanodiamond ensembles are presented and a suitable scheme for tracking the magnetic-field value using a continuous...
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Determiantion of optimal conditions for the isolation of oil from the fishing industry offal
PublikacjaFish processing generates significant amounts of offal, which usually is converted into fodder meal or is stored into landfills. However, some part of this offal could serve as a source of valuable products, such as fish oil, collagen or gelatin. the aim of the study was to determine the conditions of oil isolation from salmon skins ensuring high yield and quality of the product.
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Unifying Aspects of Generalized Calculus
PublikacjaNon-Newtonian calculus naturally unifies various ideas that have occurred over the years in the field of generalized thermostatistics, or in the borderland between classical and quantum information theory. The formalism, being very general, is as simple as the calculus we know from undergraduate courses of mathematics. Its theoretical potential is huge, and yet it remains unknown or unappreciated.
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Reactions of the Lithiated DiphosphinetBu2P-P(SiMe3)Li with [(η6-C6H6)RuCl2]2in the Presence of Tertiary Phosphines
PublikacjatBu2P–P(SiMe3)Li reacted with [(η6-C6H6)RuCl2]2at–40 °C in the presence of PR3(PR3=PEt3,PEt2Ph, PEtPh2) by the nucleophilic addition of the tBu2P–P(SiMe3) moiety to the benzene ring to yield solely the complexes [(R3P)2Ru(Cl)-{η5-C6H6(Me3SiP–PtBu2)}] (1). These products decomposed slowly at ambient temperature to yield benzene, Ru clusters, and small amounts of the dinuclear ruthenium complexes [{(R3P)2Ru}2(μ,η2:2-P2)2Ru(PR3)2](Ru–Ru)(6)....
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Ultrasound assisted extraction
PublikacjaThe use of green and sustainable extraction techniques is very popular topic in the multidisciplinary area of chemistry, biology and technology. There is no doubt that extraction constitutes a very important step of analytical procedures of separation, detection, identification and determination of wide spectrum analytes from samples characterized by complex and very often nonhomogeneous composition of matrix. Traditional techniques...
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Stark effect of atomic helium singlet lines
PublikacjaWe present experimental and theoretical investigations of the He spectral series 2S1−nQ1 (n=3÷9, Q=S,P,D,…,n−1) and 2P1−nQ1 (n=3÷9, Q=S,P,D,…,n−1) in electric fields up to 1635 kV/cm. Apart from the allowed transitions with |ΔL|=1, the transitions with |ΔL|=0,2,3,…-without field strictly forbidden-were observed. Several He patterns become similar to hydrogen patterns, which means they are nearly symmetric and show in higher fields...
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Information content of systems as a physical principle
PublikacjaTo explain the conceptual gap between classical and quantum and other, hypothetical descriptions of the world, several principles have been proposed. So far, all these principles have not explicitly included the uncertainty relation. Here we introduce an information content principle ( ICP ) which represents a constrained uncertainty principle. The principle, by taking into account the encoding and decoding properties of a single physical...
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Duhem and Natanson: Two Mathematical Approaches to Thermodynamics
PublikacjaIn this article, the previously unrecognized contributions of Pierre Duhem and Ladislavus Natanson in thermodynamics are shown. The mathematical remodelling of a few of their principal ideas is taken into consideration, despite being neglected in the literature. To emphasize these ideas in an appropriate epistemological order, it would be crucial to first revalue and reconstruct some underrepresented parts of the proceedings process...
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Nanoparticle-assisted biohydrogen production from pretreated food industry wastewater sludge: Microbial community shifts in batch and continuous processes
PublikacjaBiohydrogen production from industrial waste has gained a significant attention as a sustainable energy source. In this study, the enrichment of biohydrogen production from pretreated dissolved air flotation (DAF) sludge, generated from food industry wastewater treatment plants, was investigated using SiO2@Cu-Ag dendrites cor- e–shell nanostructure (NS). The effect of NS on the changes of the microbial community and biohydrogen...
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5-Selenocyanato and 5-trifluoromethanesulfonyl derivatives of 2′-deoxyuridine: synthesis, radiation and computational chemistry as well as cytotoxicity
Publikacja5-Selenocyanato-2′-deoxyuridine (SeCNdU) and 5-trifluoromethanesulfonyl-2′-deoxyuridine (OTfdU) have been synthesized and their structures have been confirmed with NMR and MS methods. Both compounds undergo dissociative electron attachment (DEA) when irradiated with X-rays in an aqueous solution containing a hydroxyl radical scavenger. The DEA yield of SeCNdU significantly exceeds that of 5-bromo-2′-deoxyuridine (BrdU), remaining...
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Analytical progress on symmetric geometric discord: Measurement-based upper bounds
PublikacjaQuantum correlations may be measured by means of the distance of the state to the subclass ofstates having well defined classical properties. In particular, a geometric measure of asymmetricdiscord [Daki´c et al., Phys. Rev. Lett. 105, 190502 (2010)] was recently defined as the Hilbert-Schmidt distance of a given two-qubit state to the closest classical-quantum (CQ) correlated state.We analyze a geometric measure of symmetric...
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Constructive entanglement test from triangle inequality
PublikacjaWe derive a simple lower bound on the geometric measure of entanglement for mixed quantum states in the case of a general multipartite system. The main ingredient of the presented derivation is the triangle inequality applied to the root infidelity distance in the space of density matrices. The obtained bound leads to entanglement criteria with a straightforward interpretation. The proposed criteria provide an experimentally accessible,...
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Antioxidant properties of ferrous flavanol mixtures
PublikacjaInteraction of metal, especially iron ions with flavanols is considered as an important feature of these compounds and is believed to contribute to their both antioxidant and prooxidant properties. The aim of this study was to examine how Fe2+ binding to form a 4:1 (flavanol:Fe2+) mixtures affects the antioxidant properties of flavanols. ABTS∗ scavenging, protection against fluorescence bleaching induced by AAPH and hypochlorite,...
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Chemical, Aroma and Pro-Health Characteristics of Kaffir Lime Juice—The Approach Using Optimized HS-SPME-GC-TOFMS, MP-OES, 3D-FL and Physiochemical Analysis
PublikacjaThe study aimed to provide the chemical, aroma and prohealth characteristics of the kaffir lime juice. A procedure using solid-phase microextraction with gas chromatography (SPME-GC-TOFMS) was optimized and validated for the determination of terpenes of kaffir lime. Main physicochemical parameters: pH, vitamin C, citric acid and °Brix were evaluated. Micro- and macro elements were determined using microwave plasma optic emission...
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Synthesis and crystal structure of ferrocenyl benzothiazole derivatives
PublikacjaNovel ferrocenyl-containing benzothiazole derivatives were synthesised in moderate yields by one-pot α-amidoalkylation of ferrocene. The reaction conditions were critically evaluated and the crystal structure of one of the amidoalkylated ferrocenes was resolved. Oxidation of the obtained compounds led to known fully aromatic 2-ferrocenylbenzothiazole in 81 % yield, which represents a convenient alternative to earlier methods utilizing...
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The adiabatic potentials of low-lying electronic states of the NaRb molecule
PublikacjaAdiabatic potential energy curves and spectroscopic constants have been calculated for the NaRb molecule. The results of ten states of the symmetry Σ+, six states of the symmetry Π, and two states of the symmetry Δ are obtained by the nonrelativistic quantum chemical method used with pseudopotentials describing the interaction of valence electrons with atomic cores. Analysis is based on a comparison with the results of other theoretical...
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Computed vibrational excitation ofCF4by low-energy electrons and positrons: Comparing calculations and experiments
PublikacjaQuantum calculations for the excitation of the asymmetric modes of the CF4 target gas, ν3 and ν4, by impact of low-energy electrons and positrons are carried out in the energy range around 1 eV and are compared with recent experimental findings. The similarities and differences between the two types of projectiles, and the two different modes, are analyzed and discussed vis à vis the present accord with the experimental results.
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AN ALTERNATIVE WAY OF DETERMINING MECHANICAL PROPERTIES OF WOOD BY MEASURING CUTTING FORCES
PublikacjaThe cutting force is an energetic effect of splitting material, and might be therefore considered from a point of view of modern fracture mechanics. The dedicated mathematical model developed for description of the wood cutting has been developed here on the base of fracture theory, and includes work of separation (fracture toughness) in addition to the material plasticity and friction. The effect of the cutting edge dullness is...
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Examination of Spectral Properties of Medicinal Plant Leaves Grown in Different Lighting Conditions Based on Mint Cultivation
PublikacjaCultivation in controlled environmental conditions can provide good quality medicinal herbs with consistent properties. A sensing system that can determine the contents of medicinal substances in plants using spectral characteristics of leaves would be a valuable tool. Viability of such sensing approach for mint had to be confirmed experimentally, as no data correlating contents of medicinal substances with spectral characteristics...
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Impact of dyes isomerization effect on the charge transfer phenomenon occurring on the dye/nanosemiconductor interface
PublikacjaThe present work aimed to find the answer how does the isomerization of the Ru based dyes affect the overall photon-to-current efficiency of the DSSCs and to explain the charge transfer phenomenon occurring on the dye/ nanosemiconductor interface. Therefore, electronic and optical properties of three bipyridine derivatives anchored on the TiO2 electrode were investigated by computational simulations based on quantum chemistry codes...
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Enhancement of the Magnetic Coupling in Exfoliated CrCl 3 Crystals Observed by Low‐Temperature Magnetic Force Microscopy and X‐ray Magnetic Circular Dichroism
PublikacjaMagnetic crystals formed by 2D layers interacting by weak van der Waals forces are currently a hot research topic. When these crystals are thinned to nanometric size, they can manifest strikingly different magnetic behavior compared to the bulk form. This can be the result of, for example, quantum electronic confinement effects, the presence of defects, or pinning of the crystallographic structure in metastable phases induced by...
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Effect of Cyclodextrins on Coupling of o-Ethoxybenzenediazonium Salt with Pyrrole, Imidazole and 2-Methylimidazole
PublikacjaThe effect of b-cyclodextrin on o-ethoxybenzenediazonium salt coupling with pyrrole, imidazole and 2-methylimidazole has been studied. The differences in the reaction course, the overall yield and products distribution have been analyzed. Experiments without cyclodextrins and selected reactions with a- and c-cyclodextrins have been performed for comparison. The results are discussed in terms of co-conformation of azole molecules...