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https://www.readbyqxmd.com/read/28641237/tunable-excited-state-intramolecular-proton-transfer-reactions-with-nh-or-oh-as-a-proton-donor-a-theoretical-investigation
#1
Yuanyuan Li, Keke Wen, Songyan Feng, Huijuan Yuan, Beibei An, Qiuling Zhu, Xugeng Guo, Jinglai Zhang
Excited-state intramolecular proton transfer (ESIPT) reactions occurring in the S1 state for five molecules, which possess five/six-membered ring intramolecular NH···N or OH···N hydrogen bonds bearing quinoline or 2-phenylpyridine moiety, have been described in detail by the time-dependent density functional theory (TD-DFT) approach using the B3LYP hybrid functional. For the five molecules, the constrained potential energy profiles along the ESIPT reactions show that proton transfer is barrierless in molecules possessing six-membered ring intramolecular H-bonds, which is smoother than that with certain barriers in five-membered ring H-bonding systems...
June 15, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28641228/relationships-between-past-and-present-pesticide-applications-and-pollution-at-a-watershed-outlet-the-case-of-a-horticultural-catchment-in-martinique-french-west-indies
#2
Charles Mottes, Magalie Lesueur Jannoyer, Marianne Le Bail, Mathilde Guéné, Céline Carles, Eric Malézieux
The understanding of factors affecting pesticide transfers to catchment outlet is still at a very early stage in tropical context, and especially on tropical volcanic context. We performed on-farm pesticide use surveys during 87 weeks and monitored pesticides in water weekly during 67 weeks at the outlet of a small catchment in Martinique. We identified three types of pollution. First, we showed long-term chronic pollution by chlordecone, diuron and metolachlor resulting from horticultural practices applied 5-20 years ago (quantification frequency higher than 80%)...
June 16, 2017: Chemosphere
https://www.readbyqxmd.com/read/28641222/theoretical-evaluation-on-selective-adsorption-characteristics-of-alkali-metal-based-sorbents-for-gaseous-oxidized-mercury
#3
Hongjian Tang, Yufeng Duan, Chun Zhu, Tianyi Cai, Chunfeng Li, Liang Cai
Alkali metal-based sorbents are potential for oxidized mercury (Hg(2+)) selective adsorption but show hardly effect to elemental mercury (Hg(0)) in flue gas. Density functional theory (DFT) was employed to investigate the Hg(0) and HgCl2 adsorption mechanism over alkali metal-based sorbents, including calcium oxide (CaO), magnesium oxide (MgO), potassium chloride (KCl) and sodium chloride (NaCl). Hg(0) was found to weakly interact with CaO (001), MgO (001), KCl (001) and NaCl (001) surfaces while HgCl2 was effectively adsorbed on top-O and top-Cl sites...
June 12, 2017: Chemosphere
https://www.readbyqxmd.com/read/28641209/adsorption-of-no2-molecules-on-armchair-phosphorene-nanosheet-for-nano-sensor-applications-a-first-principles-study
#4
V Nagarajan, R Chandiramouli
The electronic and NO2 adsorption properties of hydrogenated armchair phosphorene nanosheet device is investigated through density functional theory (DFT) and non-equilibrium Green's function method (NEGF). The armchair phosphorene nanosheet is used for the detection of NO2 gas in phosphorene molecular device. The DOS spectrum demonstrates the change in peak maxima due to transfer of electrons between NO2 gas and phosphorene base material. The change in the peak amplitude is observed along the valance band as well as in the conduction band in the transmission spectrum of phosphorene device...
June 13, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28641175/atmospheric-dust-deposition-on-soils-around-an-abandoned-fluorite-mine-hammam-zriba-ne-tunisia
#5
Chaima Djebbi, Fredj Chaabani, Oriol Font, Ignasi Queralt, Xavier Querol
The present study focuses on the eolian dispersion and dust deposition, of major and trace elements in soils in a semi-arid climate, around an old fluorite (CaF2) and barite (BaSO4) mine, located in Hammam Zriba in Northern Tunisia. Ore deposits from this site contain a high amount of metal sulphides constituting heavy metal pollution in the surrounding environment. Samples of waste from the surface of mine tailings and agricultural topsoil samples in the vicinity of the mine were collected. The soil samples and a control sample from unpolluted area, were taken in the direction of prevailing northwest and west winds...
June 19, 2017: Environmental Research
https://www.readbyqxmd.com/read/28641143/spectroscopic-and-thermodynamic-studies-of-light-harvesting-perylenediimide-derivative-zinc-porphyrin-complex-in-aqueous-media
#6
Ahmed El-Refaey, Shaban Y Shaban, Maged El-Kemary, Mohamed E El-Khouly
Self-assembly of perylene derivative such as N,N'-bis(2(trimethylammonium iodide) ethylene)perylene-3,4,9,10-tetracarboxyldiimide (TAIPDI) can produce one-dimensional form (1D) in an aqueous media. The ability of one-dimensional TAIPDI to form light harvesting complex with water-soluble zinc porphyrin (ZnTPPS4) via the π-π and electrostatic interactions has been described. Owing to electronic interactions between the π-systems, the complex formation is accompanied by pronounced absorption spectral changes in the UV/Vis absorption bands...
June 15, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28641088/application-of-zeolite-hydrous-zirconia-composite-as-a-novel-sediment-capping-material-to-immobilize-phosphorus
#7
Yi Fan, Yiwen Li, Deyi Wu, Chunjie Li, Hainan Kong
A unique sediment-capping agent consisting of a zeolite/hydrous zirconia composite (ZHZ) was developed and tested for P-immobilization in the overlying water and sediment cores from a freshwater pond. In the ZHZ, NaP1 zeolite was covered with hydrous zirconia, which existed as an amorphous phase. Experimental results in pond water indicated that ZHZ could efficiently remove soluble reactive phosphorus. The 28-day sediment incubation experiments showed that capping sediment with ZHZ resulted in a more efficient, rapid and sustained decrease in P concentration when compared with the traditional alum treatment method...
June 12, 2017: Water Research
https://www.readbyqxmd.com/read/28641016/from-hydrindane-to-decalin-a-mild-transformation-through-a-dyotropic-ring-expansion
#8
Hugo Santalla, Olalla Nieto Faza, Generosa Gómez, Yagamare Fall, Carlos Silva López
An unexpected ring expansion converting hydrindane cores into decalins has been observed. The process occurs under very mild conditions and with exquisite transfer of chiral information. The ring expansion provides access to decorated decalins with complete stereocontrol. The reaction mechanism is studied in order to gain insight into the underlying causes for the low thermal requirements in this reaction and the nature of the chirality transfer process. Interestingly, both result from an unprecedented dyotropic reaction involving a mesylate group...
June 22, 2017: Organic Letters
https://www.readbyqxmd.com/read/28641002/mechanistic-study-of-smi2-h2o-and-smi2-amine-h2o-promoted-chemoselective-reduction-of-aromatic-amides-primary-secondary-tertiary-to-alcohols-via-aminoketyl-radicals
#9
Syed R Huq, Shicheng Shi, Ray Diao, Michal Szostak
Samarium(II) iodide-water and samarium(II) iodide-water-amine complexes have been recognized as valuable reagents for the selective generation of aminoketyl radicals from amides and derivatives. The resulting aminoketyl radicals can undergo reduction or reductive cyclization pathways, providing a powerful method for (i) direct synthesis of alcohols from amides by the challenging N-C bond scission and (ii) synthesis of nitrogen-containing heterocycles via polarity reversal of the amide bond. This report describes mechanistic investigation into samarium(II) iodide-water and samarium(II) iodide-water-amine-mediated generation of benzylic aminoketyl radicals from aromatic primary, secondary, and tertiary amides (benzamides)...
June 22, 2017: Journal of Organic Chemistry
https://www.readbyqxmd.com/read/28640998/oximes-and-hydrazones-in-bioconjugation-mechanism-and-catalysis
#10
Dominik K Kölmel, Eric T Kool
The formation of oximes and hydrazones is employed in numerous scientific fields as a simple and versatile conjugation strategy. This imine-forming reaction is applied in fields as diverse as polymer chemistry, biomaterials and hydrogels, dynamic combinatorial chemistry, organic synthesis, and chemical biology. Here we outline chemical developments in this field, with special focus on the past ∼10 years of developments. Recent strategies for installing reactive carbonyl groups and α-nucleophiles into biomolecules are described...
June 22, 2017: Chemical Reviews
https://www.readbyqxmd.com/read/28640943/dimensioning-the-term-carbenoid
#11
Pedro J Pérez, Ana Caballero
The current use of the term carbenoid is discussed, particularly in the context of carbene transfer reactions from diazo compounds, where intermediates of type LnM=CR1R2, or one of its resonance forms, are tagged which such name. We herein discuss this issue, on the basis of the data evidencing the metal-carbene nature of those intermediates, as well as the existence of carbenoids of type (N2)(M)C R1R2 en route to the formation to LnM=C R1R2' from diazo reagents. We propose the exclusive use of the carbenoid term to species of type (X)(M)C R1R2 with a tetrasubstituted carbon center that upon loss of X afford an effective carbene transfer process...
June 22, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28640936/preparation-single-molecule-manipulation-and-energy-transfer-investigation-of-a-polyfluorene-graft-dna-polymer
#12
Mikael Madsen, Rasmus S Christensen, Abhichart Krissanaprasit, Mette R Bakke, Camilla F Riber, Karina S Nielsen, Alexander Zelikin, Kurt Vesterager Gothelf
Conjugated polymers have been intensively studied due to their unique optical and electronic properties combined with their physical flexibility and scalable bottom up synthesis. While the bulk qualities of conjugated polymers have been extensively utilized in research and industry, the ability to handle and manipulate conjugated polymers at the nanoscale lacks significantly behind. Here we extend the toolbox for controlled manipulation of conjugated polymers through the synthesis of a polyfluorene-DNA graft type polymer (poly(F-DNA))...
June 22, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28640879/dual-targeting-of-a-virus-movement-protein-to-er-and-plasma-membrane-subdomains-is-essential-for-plasmodesmata-localization
#13
Kazuya Ishikawa, Masayoshi Hashimoto, Akira Yusa, Hiroaki Koinuma, Yugo Kitazawa, Osamu Netsu, Yasuyuki Yamaji, Shigetou Namba
Plant virus movement proteins (MPs) localize to plasmodesmata (PD) to facilitate virus cell-to-cell movement. Numerous studies have suggested that MPs use a pathway either through the ER or through the plasma membrane (PM). Furthermore, recent studies reported that ER-PM contact sites and PM microdomains, which are subdomains found in the ER and PM, are involved in virus cell-to-cell movement. However, functional relationship of these subdomains in MP traffic to PD has not been described previously. We demonstrate here the intracellular trafficking of fig mosaic virus MP (MPFMV) using live cell imaging, focusing on its ER-directing signal peptide (SPFMV)...
June 22, 2017: PLoS Pathogens
https://www.readbyqxmd.com/read/28640825/olfactory-learning-without-the-mushroom-bodies-spiking-neural-network-models-of-the-honeybee-lateral-antennal-lobe-tract-reveal-its-capacities-in-odour-memory-tasks-of-varied-complexities
#14
HaDi MaBouDi, Hideaki Shimazaki, Martin Giurfa, Lars Chittka
The honeybee olfactory system is a well-established model for understanding functional mechanisms of learning and memory. Olfactory stimuli are first processed in the antennal lobe, and then transferred to the mushroom body and lateral horn through dual pathways termed medial and lateral antennal lobe tracts (m-ALT and l-ALT). Recent studies reported that honeybees can perform elemental learning by associating an odour with a reward signal even after lesions in m-ALT or blocking the mushroom bodies. To test the hypothesis that the lateral pathway (l-ALT) is sufficient for elemental learning, we modelled local computation within glomeruli in antennal lobes with axons of projection neurons connecting to a decision neuron (LHN) in the lateral horn...
June 2017: PLoS Computational Biology
https://www.readbyqxmd.com/read/28640824/molecular-diagnosis-of-plasmodium-ovale-by-photo-induced-electron-transfer-fluorogenic-primers-pet-pcr
#15
David Akerele, Dragan Ljolje, Eldin Talundzic, Venkatachalam Udhayakumar, Naomi W Lucchi
Accurate diagnosis of malaria infections continues to be challenging and elusive, especially in the detection of submicroscopic infections. Developing new malaria diagnostic tools that are sensitive enough to detect low-level infections, user friendly, cost effective and capable of performing large scale diagnosis, remains critical. We have designed novel self-quenching photo-induced electron transfer (PET) fluorogenic primers for the detection of P. ovale by real-time PCR. In our study, a total of 173 clinical samples, consisting of different malaria species, were utilized to test this novel PET-PCR primer...
2017: PloS One
https://www.readbyqxmd.com/read/28640757/novel-domain-wall-dynamics-in-synthetic-antiferromagnets
#16
See-Hun Yang, Stuart Parkin
In this article, we review fascinating new mechanisms on recently observed remarkable current driven domain wall motion in nanowires formed from perpendicularly magnetized synthetic antiferromagnets interfaced with heavy metallic layers, sources of spin-orbit torques. All the associated torques such as volumetric adiabatic and non-adiabatic spin-transfer-torque, spin-orbit torques, shape anisotropy field torques, Dzyaloshinkii-Moriya interaction torques and most importantly a new powerful torque, exchange coupling torque, will be discussed based on an analytical model that provides an intuitive description of domain wall dynamics in synthetic ferromagnets as well as synthetic antiferromagnets...
June 22, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28640740/differential-effects-of-isc-operon-mutations-on-the-biosynthesis-and-activity-of-key-anaerobic-metalloenzymes-in-escherichia-coli
#17
Monique Jaroschinsky, Constanze Pinske, R Gary Sawers
Escherichia coli has two machineries for the synthesis of FeS clusters, namely Isc (iron-sulfur cluster) and Suf (sulfur formation). The Isc machinery, encoded by the iscRSUA-hscBA-fdx-iscXoperon, plays a crucial role in the biogenesis of FeS clusters for the oxidoreductases of aerobic metabolism. Less is known, however, about the role of ISC in the maturation of key multi-subunit metalloenzymes of anaerobic metabolism. Here, we determined the contribution of each iscoperon gene product towards the functionality of the major anaerobic oxidoreductases in E...
June 22, 2017: Microbiology
https://www.readbyqxmd.com/read/28640648/extracellular-vesicle-transfer-from-mesenchymal-stromal-cells-modulates-macrophage-function-in-acute-lung-injury-basic-science-and-clinical-implications
#18
Michael A Matthay
No abstract text is available yet for this article.
June 22, 2017: American Journal of Respiratory and Critical Care Medicine
https://www.readbyqxmd.com/read/28640637/designing-transmitter-ligands-that-mediate-energy-transfer-between-semiconductor-nanocrystals-and-molecules
#19
Zhiyuan Huang, Ming Lee Tang
Molecular control of energy transfer is an attractive proposition because it allows chemists to synthetically tweak various kinetic and thermodynamic factors. In this Perspective, we examine energy transfer between semiconductor nano-crystals (NCs) and π-conjugated molecules, focusing on the transmitter ligand at the organic-inorganic interface. Efficient transfer of triplet excitons across this interface allows photons to be directed for effective use of the entire solar spectrum. For example, a photon upconversion system composed of semiconductor NCs as sensitizers, bound organic ligands as transmitters, and molecular annihilators has the advantage of large, tunable absorption cross-sections across the visible and near infrared wavelengths...
June 22, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28640631/photoinduced-oxidative-formylation-of-n-n-dimethylanilines-with-molecular-oxygen-without-external-photocatalyst
#20
Shuai Yang, Pinhua Li, Zhihui Wang, Lei Wang
A photoinduced oxidative formylation of N,N-dimethylanilines with molecular oxygen in the absence of an external photocatalyst was developed and provided the corresponding formamides in good yields under mild reaction conditions. Investigations indicated that both the starting material and product act as photosensitizers and that (1)O2 coexists with O2(•-) during the reaction through energy transfer and single electron transfer process.
June 22, 2017: Organic Letters
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