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Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry

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https://www.readbyqxmd.com/read/28732139/advances-in-electrocatalysis-for-energy-conversion-and-synthesis-of-organic-molecules
#1
Yaovi Holade, Karine Servat, Sophie Tingry, Teko W Napporn, Hynd Remita, David Cornu, Kouakou Boniface Kokoh
The ubiquitous electrochemistry is expected to play a major role for reliable energy, and for production of sustainable fuels and chemicals. For organics-based electrocatalysis in an alkaline medium, the fundamental understandings at solid-liquid interfaces involve relatively complex mechanisms and performance descriptors (from the electrolyte and reaction intermediates), which undermine the roads towards advance and breakthroughs. Here, we review and diagnose recently designed strategies for the electrochemical conversion of organics into electricity or high added- value chemicals, and likely both...
July 21, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28726353/spin-singlet-quantum-ground-state-in-zig-zag-spin-ladder-cu-cf3coo-2
#2
Igor L Danilovich, Elena V Karpova, Igor V Morozov, Alexey V Ushakov, Sergey V Streltsov, Alexander A Shakin, Olga S Volkova, Elena A Zvereva, Alexander Vasiliev
The copper salt of trifluoroacetic acid Cu(CF3COO)2 offer new platform to investigate the quantum ground states of low-dimensional magnets. In practice, it realizes the ideal case of solid hosting essentially isolated magnetic monolayers. These entities are constituted by well separated two-leg half-integer spin ladders organized in zig-zag fashion. The ladders are comprised by dimeric units of edge-sharing tetragonal pyramids coupled through carbon ions. The spin-gapped state in this compound was revealed by static and dynamic magnetic measurements...
July 20, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28722787/synthesis-and-direct-sintering-of-nanosized-miv-miii-o2-x-hydrated-oxides-as-electrolyte-ceramics
#3
Nicolas Clavier, Yanis Cherkaski, Julien Martinez, Sophie Costis, Théo Cordara, Fabienne Audubert, Laurent Brissonneau, Nicolas Dacheux
Highly reactive and nanosized Th1-xYxO2-x/2 or Ce0.8Ln0.2O1.9 mixed oxides were prepared through the initial precipitation of hydroxide precursors which were further dried under vacuum. Whatever the chemical system investigated, the characterization of the powdered samples evidenced a rapid aging process leading to hydrated oxides. The thermal behavior of these samples was further investigated and first showed a two-step dehydration process, with the successive departure of adsorbed then constitutive water, both yielding a drastic drop of the powders reactivity (i...
July 19, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28722308/spectroscopic-discrimination-of-diastereomeric-complexes-involving-an-axially-chiral-receptor
#4
Maurizio Speranza, Antonello Filippi, Caterina Fraschetti, Laura Guarcini, Costantino Zazza, Tadashi Ema
The IRMPD spectra of the ESI-formed proton-bound complexes between the axially chiral multifunctional macrocycle MaR and D- and L-phenylalanine (PD and PL) or D- and L-3,4-dihydroxyphenylalanine (DD and DL) have been recorded in the 2800-3700 cm-1 region. While the diastereomeric [MaR*H*PD]+ and [MaR*H*PL]+ complexes did not show any significant spectral differences, the spectrum of [MaR*H*DD]+ clearly diverged from that of its [MaR*H*DL]+ diastereomer. The comparison of the experimental spectra with the B3LYP/6-31G**-calculated harmonic vibrational frequencies of a number of stable structures points to the formation in the ESI source of very similar spectroscopically active structures with the protonated amino acid placed outside the flat cavity of the macrocycle and hydrogen-bonded at its O2 center...
July 19, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28719104/modeling-solvation-in-supercritical-co2
#5
Francesca Ingrosso, Manuel Felipe Ruiz-López
In the past decades, a microscopic understanding of the solute solvent intermolecular interactions has been key to advances in the technologies based on supercritical carbon dioxide (scCO2). In many cases, computational work has provided the impetus for new discoveries, shedding a new light on important concepts such as the local structure around the solute in the supercritical medium, the influence of the peculiar properties of the latter on the molecular behavior of dissolved substances and, importantly, CO2-philicity...
July 18, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28719100/deuteration-of-hyperpolarized-%C3%A2-%C3%A2-c-labelled-zymonic-acid-enables-sensitivity-enhanced-dynamic-mri-of-ph
#6
Christian Hundshammer, Stephan Düwel, Simone Köcher, Malte Gersch, Benedikt Feuerecker, Christoph Scheurer, Axel Haase, Steffen J Glaser, Markus Schwaiger, Franz Schilling
Aberrant pH is characteristic of many pathologies such as ischemia, inflammation or cancer. Therefore, a non-invasive and spatially resolved pH determination is valuable for disease diagnosis, characterization of response to treatment and the design of pH-sensitive drug delivery systems. We recently introduced hyperpolarized zymonic acid (ZA) as a novel MRI probe of extracellular pH utilizing dissolution dynamic polarization (DNP) for a more than 10,000-fold NMR signal enhancement. Here we present a strategy to enhance the sensitivity of this approach by deuteration of ZA (ZAd)...
July 18, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28719099/spontaneous-keto-enol-tautomerization-in-the-crystal-lattice-visualized-with-the-help-of-water-encapsulated-in-hydrophilic-reservoirs
#7
Marta K Dudek, Ewelina Wielgus, Piotr Paluch, Marek Potrzebowski
Keto-enol tautomerism in the solid phase is a process that is particularly difficult to follow. In this work we demonstrate how it can be done by introducing deuterium into the crystal lattice of organic compounds, which tend to form hydrates. In our studies we explored H-D exchange in the crystals stored in contact with deuterium oxide vapors. Employing barbituric acid (BA) and (+)-catechin (CAT) as model samples, by means of advanced solid-state NMR and mass spectrometry, we revealed that not only OH and NH protons of these chemicals undergo exchange to deuterium in a crystal lattice, but also usually immobile protons, i...
July 18, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28719067/one-pot-synthesis-of-cu-nanoclusters-decorated-brookite-tio2-quasi-nanocubes-for-enhanced-activity-and-selectivity-of-co2-photoreduction-to-ch4
#8
Tianyou Peng, Jingpeng Jin, Jiang Luo, Lin Zan
A new kind of metallic Cu-loaded brookite TiO2 composite, in which Cu nanoclusters with small size of 1-3 nm are decorated on brookite TiO2 quasi nanocubes (BTN) surfaces (hereafter referred as Cu-BTN), is synthesized via a one-pot hydrothermal process, and then used as photocatalyst for CO2 reduction. It was found that the decoration of Cu nanoclusters on BTN surfaces can improve the activity and selectivity of CO2 photoreduction to CH4 production, and 1.5% Cu-BTN gives the maximum overall photocatalytic activity (150...
July 18, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28710875/a-review-on-bimetallic-ni-based-catalysts-for-co2-reforming-of-methane
#9
Zhoufeng Bian, Sonali Das, Ming Hui Wai, Plaifa Hongmanorom, Sibudjing Kawi
In recent years, CO2 reforming of methane (DRM) has become an attractive research area since it converts two major greenhouse gases into syngas (CO and H2) which can be directly used as fuel or feedstock for the chemical industry. Ni-based catalysts have been extensively used for DRM due to its low cost and good activity. A major concern with Ni based catalysts in DRM is the severe carbon deposition leading to catalyst deactivation, and a lot of efforts have been put to design and synthesize stable Ni catalysts with high carbon resistance...
July 15, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28708276/comparison-for-%C3%AF-hole-and-%C3%AF-hole-tetrel-bonds-formed-by-pyrazine-and-1-4-dicyanobenzene-interplay-between-anion-%C3%AF-and-tetrel-bond
#10
Qingzhong Li, Huili Xu, Jianbo Cheng, Xin Yang, Zhenbo Liu, Wenzuo Li
The σ-hole tetrel bond in pyrazine/1,4-dicyanobenzene***TH3F (T = C and Si) and π-hole tetrel bond in pyrazine/1,4-dicyanobenzene ***F2TO have been compared. The π-hole tetrel bond is stronger than the corresponding σ-hole tetrel bond, with the larger interaction energy, shorter binding distance, greater electron density, and bigger charge transfer. Pyrazine forms a more stable tetrel-bonded complex than 1,4-dicyanobenzene although the nitrogen atom in the former has the smaller negative electrostatic potential than that in the latter...
July 14, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28707746/gas-evolution-in-activated-carbon-based-supercapacitors-using-protic-deep-eutectic-solvent-as-electrolyte
#11
Satyajit Phadke, Samia Amara, Meriem Anouti
One of the primary causes of ageing in supercapacitors are the irreversible faradaic reactions occurring near the operating voltage limit which lead to the production of gases resulting in device swelling, increased resistance (ESR), and lowering of the capacitance. In this study, we report a investigation of a protic "Deep Eutectic Solvent" (DES) consisting on mixture of Lithium bis(fluorosulfonyl)imide salt (LiFSI) with formamide (FMD) as H-bond donor (xLiFSI = 0.25 ; C = 2.5 M LiFSI) as electrolyte for AC based EDLC...
July 14, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28704586/assessment-of-density-functionals-for-computing-thermodynamic-properties-of-lanthanide-complexes
#12
Arnaud Jaoul, Gregory Nocton, Carine Clavaguera
The equilibrium between the radical phenanthroline complex Cp*2Sm(phen) and the coupling product (Cp*2Sm(phen))2 has been investigated by quantum chemistry calculations. Topological analyses pointed out that the C-C bond created has a partial covalent character explaining why both the monomeric and the dimeric forms exist in equilibrium. A large variety of density functionals have been tested to reproduce experimental thermodynamic data of this equilibrium. Finally, the PBE0-D3 and M06-2X functionals lead to a good evaluation of the energies and enable a correct description of the ligand to metal charge transfer, both in the 4f and 5d metal orbitals...
July 13, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28700813/genesis-of-a-co-salicylaldimine-complex-on-silica-followed-in-situ-by-ftir-and-xas
#13
Davide Ferri, Abhijeet Gaur, Jan-Dierk Grunwaldt
Several strategies have been proposed to replace soluble metallorganic complexes in organic solvents by similar molecular entities immobilized on non-reactive solids. The characterization of these complexes at atomic and molecular level during synthesis is demanding but essential to guide rational design. In the present work, the formation of cobalt salicylaldimine complex on -aminopropyl modified silica (SiO2) was monitored in ethanol on-line by Fourier transform infrared spectroscopy (FTIR) and in situ X-ray absorption spectroscopy (XAS) simultaneously using two independent cells...
July 12, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28700810/to-avoid-chasing-incorrect-chemical-structures-of-chiral-compounds-raman-optical-activity-and-vibrational-circular-dichroism-spectroscopies
#14
Prasad L Polavarapu, Cody L Covington, Vijay Raghavan
A chemical structure (CS) identifies the connectivities between atoms, and the nature of those connections, for a given elemental composition. For chiral molecules, in addition to the identification of CS, the identification of the correct absolute configuration (AC) is also needed. Several chiral natural products are known whose CSs were initially mis-identified and later corrected, and these errors were often discovered during the total synthesis of natural products. In this work, we present a new and convenient approach that can be used with Raman optical activity (ROA) and vibrational circular dichroism (VCD) spectroscopies, to distinguish between the correct and incorrect CSs of chiral compounds...
July 12, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28691742/relativistic-effect-on-%C3%A2-j-m-c-in-me%C3%A2-m-me%C3%A2-m%C3%A2-ph%C3%A2-m-and-ph%C3%A2-m%C3%A2-m-pb-sn-ge-si-and-or-c-role-of-s-type-lone-pair-orbitals-in-the-distinct-effect-for-the-anionic-species
#15
Satoko Hayashi, Taro Nishide, Waro Nakanishi, Masaichi Saito
Indirect one-bond nuclear spin-spin couplings between M and C (¹J(M, C)) in Me₄M, Me₃M¯, Ph₄M, and Ph₃M¯ (M = Pb, Sn, Ge, Si, and/or C) are analyzed considering the relativistic effect and employing the Slater-type basis sets. The evaluated total values (¹J(TL)(M, C)) reproduced the observed values with some systematic calculation errors. Fermi contact terms (¹J(FC)(M, C)) contribute predominantly to ¹J(TL)(M, C) (≈ 99%). A distinct relativistic effect on ¹J(Pb, C) is predicted for Me₃Pb¯ and Ph₃Pb¯...
July 10, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28691276/diffusion-of-carbon-dioxide-and-nitrogen-in-the-small-pore-titanium-bis-phosphonate-metal-organic-framework-mil-91-ti-a-combination-of-quasielastic-neutron-scattering-measurements-and-molecular-dynamics-simulations
#16
Renjith Sasimohanan Pillai, Hervé Jobic, Michael Marek Koza, Farid Nouar, Christian Serre, Guillaume Maurin, Naseem Ahmed Ramsahye
The diffusivity of CO2 and N2 in the small-pore titanium-based bis(phosphonate) metal-organic framework MIL-91(Ti) was explored by using a combination of quasielastic neutron scattering measurements and molecular dynamics simulations. These two techniques were used to determine the loading dependence of the self-diffusivity, corrected and transport diffusivities of these two gases to complement our previously reported thermodynamics study, which revealed that this material was a promising candidate for CO2 /N2 separation...
July 10, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28691367/the-photoinduced-trans-to-cis-phase-transition-of-polycrystalline-azobenzene-at-low-irradiances-occurs-in-the-solid-state
#17
Ujjal Bhattacharjee, Daniel Freppon, Long Men, Javier Vela, Emily A Smith, Jacob W Petrich
The ability to produce large-scale, reversible structural changes in a variety of materials by photoexcitation of a wide variety of azobenzene derivatives has been recognized for almost two decades. Because photoexcitation of trans-azobenzene produces the cis isomer in solution, it has generally been inferred that the macroscopic structural changes occurring in materials are also initiated by a similar large-amplitude, trans-to-cis isomerization. This work provides the first demonstration that a trans-to-cis photoisomerization occurs in polycrystalline azobenzene, and is consistent with the previously hypothesized nature of the trigger in the photoactuated mechanisms of the materials in question...
July 9, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28683188/photochemical-water-splitting-by-bismuth-chalcogenide-topological-insulators
#18
Catherine R Rajamathi, Uttam Gupta, Koushik Pal, Nitesh Kumar, Hao Yang, Yan Sun, Chandra Shekhar, Binghai Yan, Stuart Parkin, Umesh V Waghmare, Claudia Felser, C N R Rao
As one of the major areas of interest in catalysis revolves around 2D materials based on molybdenum sulfide, we have examined the catalytic properties of bismuth selenides and tellurides which are among the first chalcogenides to be proven as topological insulators (TIs). We find significant photochemical H₂ evolution activity with these TIs as catalysts. H₂ evolution increases drastically in nanosheets of Bi₂Te₃ compared to single crystals. First-principles calculations show that due to the topology, surface states participate and promote the hydrogen evolution...
July 6, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28682000/hyperpolarizing-water-with-para-hydrogen
#19
Sören Lehmkuhl, Meike Emondts, Lukas Schubert, Peter Spannring, Jürgen Klankermayer, Bernhard Blümich, Philipp Schleker
Studies of water based systems are of fundamental interest for NMR (Nuclear Magnetic Resonance) and Magnetic Resonance Imaging (MRI) as it is the most abundant and important medium for global living. Hence, increasing the polarization of water and dissolved compounds is particularly attractive for biomedical applications such as investigations of intermolecular interactions and metabolite structures as well as for imaging purposes. In this work, we show a new approach based on para enriched hydrogen (p-H2) that enables the hyperpolarization of bulk water if a suitable catalytic system is employed...
July 6, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28681474/probing-the-menasemiquinone-binding-mode-to-nitrate-reductase-a-by-selective-2h-15n-labelling-hyscore-spectroscopy-and-dft-modeling
#20
Maryam Seif Eddine, Frédéric Biaso, Rodrigo Arias-Cartin, Eric Pilet, Julia Rendon, Sevdalina Lyubenova, Farida Seduk, Bruno Guigliarelli, Axel Magalon, Stephane Grimaldi
In vivo specific isotope labelling at the residue or substituent level is used to probe menasemiquinone (MSK) binding to the quinol oxidation site of respiratory nitrate reductase A (NarGHI) from E. coli. 15N selective labelling of His15Nδ or Lys15Nξ in combination with Hyperfine sublevel correlation, (HYSCORE) spectroscopy unambiguously identified His15N as direct hydrogen bond donor to the radical. In contrast, an essentially anisotropic coupling to Lys15Nξ consistent with a through space magnetic interaction was resolved...
July 5, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
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