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https://www.readbyqxmd.com/read/28926700/chemical-dynamics-simulations-of-energy-transfer-for-propylbenzene-cation-and-he-collisions
#1
Hyunsik Kim, Biswajit Saha, Subha Pratihar, Moumita Majumder, William Louis Hase
Intermolecular energy transfer (IET) for the vibrationally excited propylbenzene cation (C9H12(+)) in a helium bath was studied with chemical dynamics simulations. The bond energy bond order (BEBO) relationship and electronic structure calculations were used to develop an intramolecular potential C9H12(+). Spin component scaled (SCS) MP2/6-311++G** calculations were used to develop an intermolecular potential for He + C9H12(+). The He + He intermolecular potential was determined from a previous explicitly correlated Gaussian (ECG) electronic structure calculation...
September 19, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28926691/cobalt-porphyrin-thiazyl-radical-coordination-polymers-towards-metal-organic-electronics
#2
Delia A Haynes, Laura J van Laeren, Orde Q Munro
Herein we delineate an unusual one-dimensional coordination polymer (CP), 3, prepared from S = ½ Co(TPP), 1, (TPP = 5,10,15,20-tetraphenylporphyrin dianion) and S = ½ 4-(4'-pyridyl)-1,2,3,5-dithiadiazolyl (py-DTDA) radical, 2. The atypically long S-S distance for CP 3 (2.12 Å) reflects fractional electron transfer from the formally Co(II) ion into the antibonding π-SOMO of the metal-bound py-DTDA bridging ligand. The bonding in solid CP 3 involves non-integer redox states in a resonance hybrid repeat unit best formulated as [Co(TPP)](0...
September 19, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28926685/nir-absorbing-metal-free-organic-porphyrin-and-phthalocyanine-dyes-for-panchromatic-dscs
#3
Phillip Brogdon, Hammad Cheema, Jared Heath Delcamp
Dye-sensitized solar cells (DSCs) are a promising source of renewable energy. However, power conversion efficiency (PCE) of devices has been limited largely by the difficulty of producing electricity using photons from the near-infrared (NIR) spectral region. Metal-free organic sensitizers frequently employ strong electron donating or withdrawing moieties to tune the optical band gap to allow the absorption of lower energy wavelengths in charge transfer systems while porphyrins and phthalocyanines use substituents to shift the Soret and Q bands toward lower energy absorption...
September 19, 2017: ChemSusChem
https://www.readbyqxmd.com/read/28926275/mapping-photoemission-and-hot-electron-emission-from-plasmonic-nanoantennas
#4
Richard Hobbs, William Putnam, Arya Fallahi, Yujia Yang, Franz Kaertner, Karl K Berggren
Understanding plasmon-mediated electron emission and energy transfer on the nanometer length scale is critical to controlling light-matter interactions at nanoscale dimensions. In a high-resolution lithographic material, electron emission and energy transfer lead to chemical transformations. In this work, we employ such chemical transformations in two different high-resolution electron-beam lithography resists, poly(methyl methacrylate) (PMMA) and hydrogen silsesquioxane (HSQ), to map local electron emission and energy transfer with nanometer resolution from plasmonic nanoantennas excited by femtosecond laser pulses...
September 19, 2017: Nano Letters
https://www.readbyqxmd.com/read/28926250/the-unimolecular-reactions-of-cf3chf2-studied-by-chemical-activation-assignment-of-rate-constants-and-threshold-energies-to-the-1-2-h-atom-transfer-1-1-hf-elimination-and-1-2-hf-elimination-reactions-and-the-dependence-of-threshold-energies-on-the-number-of
#5
Caleb A Smith, Blanton R Gillespie, George L Heard, Donald W Setser, Bert E Holmes
The recombination of CF3 and CHF2 radicals in a room temperature bath gas was used to prepare CF3CHF2* molecules with 101 kcal mol-1 of vibrational energy. The subsequent 1,2-H-atom transfer, 1,1-HF elimination and 1,2-HF elimination reactions were observed as a function of bath gas pressure by following the CHF3, CF3(F)C: and C2F4 product concentrations by gas chromatography using a mass spectrometer as the detector. The singlet CF3(F)C: concentration was measured by trapping the carbene with trans-2-butene...
September 19, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28925682/role-of-proton-diffusion-in-the-nonexponential-kinetics-of-proton-coupled-electron-transfer-from-photoreduced-zno-nanocrystals
#6
Soumya Ghosh, Alexander V Soudackov, Sharon Hammes-Schiffer
Experiments have suggested that photoreduced ZnO nanocrystals transfer an electron and a proton to organic radicals through a concerted proton-coupled electron transfer (PCET) mechanism. The kinetics of this process was studied by monitoring the decay of the absorbance that reflects the concentration of electrons in the conduction bands of the nanocrystals. Interestingly, this absorbance exhibited nonexponential decay kinetics that could not be explained by heterogeneities of the nanoparticles or electron content...
September 19, 2017: ACS Nano
https://www.readbyqxmd.com/read/28925584/quorum-sensing-improves-current-output-with-acidithiobacillus-ferrooxidans
#7
Nicolas Chabert, Violaine Bonnefoy, Wafa Achouak
Acidithiobacillus ferrooxidans is a strict acidophilic chemolithoautotrophic bacterium that obtains its energy from reduced inorganic sulfur species or ferrous iron oxidation under aerobic conditions. Carbon felt electrodes were pre-colonized by A. ferrooxidansATCC 23270(T) using ferrous iron or sulfur as electron donors, via the addition (or not) of a mixture of C14 acyl-homoserine lactones (C14-AHLs). Electrode coverage during pre-colonization was sparse regardless of the electron donor source, whereas activation of quorum sensing significantly enhanced it...
September 19, 2017: Microbial Biotechnology
https://www.readbyqxmd.com/read/28925265/janus-electrochemistry-asymmetric-functionalization-in-one-step
#8
David Ibañez, Elisa Vallés, Elvira Gómez, Alvaro Colina, Aranzazu Heras
Janus structures represent an overwhelming member of materials with adaptable chemical and physical properties. The development of new synthesis routes has allowed the fabrication of Janus architectures with specific characteristics depending on the final applications. In the case of the membranes, the improvement of wet routes has been limited to the capillary effect, in which the solution can gradually penetrate through the membrane avoiding a double modification, different at each face of the membrane. In this work, we propose a new electrochemical methodology to circumvent the capillary limitation and to obtain a double electrochemical functionalization in only one step in a controlled way...
September 19, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28923730/kinetics-analysis-of-interfacial-electron-transfer-processes-in-goethite-suspensions-systems
#9
Jianzhong Ma, Chengzhu Zhu, Jun Lu, Bin Ouyang, Qiaoqin Xie, Haibo Liu, Shuchuan Peng, Tianhu Chen
The photochemical behavior of goethite has been one of the most important topics in the field of environmental science due to it plays a significant role in the removal and transformation process of numerous pollutants. However, the interfacial electron transfer process of goethite is not clear. Using a nanosecond laser flash photolysis spectrometer, we report the transient spectroscopic observations of interfacial electron-transfer reactions in goethite dispersion under UV irradiation. Excitation of goethite generated conduction-band electron (ecb(-)) and hole (h(+))...
September 7, 2017: Chemosphere
https://www.readbyqxmd.com/read/28923729/simultaneous-removal-of-cr-vi-and-phenol-contaminants-using-z-scheme-bismuth-oxyiodide-reduced-graphene-oxide-bismuth-sulfide-system-under-visible-light-irradiation
#10
Acong Chen, Zhaoyong Bian, Jie Xu, Xin Xin, Hui Wang
An all-solid-state Z-scheme system containing Bi-based semiconductors bismuth oxyiodide (BiOI) and bismuth sulfide (Bi2S3) was constructed on reduced graphene oxide (rGO) sheets through an electrostatic self-assembly method to simultaneously remove aqueous Cr(VI) and phenol. In this Z-scheme that mimicked natural photosynthesis, photoinduced electrons in the conduction band (CB) of BiOI were transferred through rGO and reacted with photoinduced holes in the valence band (VB) of Bi2S3, which significantly increased its photocatalytic activity...
September 4, 2017: Chemosphere
https://www.readbyqxmd.com/read/28922550/mesoporous-nanosheet-networked-hybrids-of-cobalt-oxide-and-cobalt-phosphate-for-efficient-electrochemical-and-photoelectrochemical-oxygen-evolution
#11
Bin Liu, Hui-Qing Peng, Cheuk-Nam Ho, Hongtao Xue, Shuilin Wu, Tsz-Wai Ng, Chun-Sing Lee, Wenjun Zhang
A novel mesoporous nanosheet networked hybrid comprising Co3 O4 and Co3 (PO4 )2 is successfully synthesized using a facile and scalable method through calcinating the carbon, cobalt hydroxy carbonate, and cobalt phosphate composite precursor. Electron transfer from Co3 O4 to Co3 (PO4 )2 , together with the special networked structure and the porous nature of the nanosheets enable the Co3 (PO4 )2 -Co3 O4 hybrid to have a high oxygen evolution reaction (OER) activity and outstanding stability in alkaline electrolyte, e...
September 18, 2017: Small
https://www.readbyqxmd.com/read/28922498/c-sp%C3%A2-h-bond-activation-by-vinylidene-gold-i-complexes-a-concerted-asynchronous-or-stepwise-process
#12
Johannes E M N Klein, Gerald Knizia, Laura Nunes Dos Santos Comprido, Johannes Kästner, A Stephen K Hashmi
A detailed analysis of the C(sp³)-H activation process by vinylidene Au(I) complexes is described based on an intrinsic bond orbital analysis. Based on our analysis this event can be divided into three phases: (i) hydride transfer, (ii) C-C bond formation, and (iii) σ to π rearrangement of the lone pair coordinated to Au. Small perturbations of the system lead to either a concerted asynchronous reaction, or a stepwise reaction featuring an intermediate with a C-H-C three-centre two-electron (3c-2e) bond...
September 18, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28921977/photoinduced-bimolecular-electron-transfer-in-ionic-liquids
#13
Boning Wu, Mark Maroncelli, Edward W Castner
The present work seeks to better understand the role of solute diffusion and solvation dynamics on bimolecular electron transfer in ionic liquids (ILs). Steady-state and time-resolved measurements of the reductive fluorescence quenching of five fluorophores ("F") by six quenchers ("Q"; electron donors) are reported in acetonitrile and two ionic liquids, 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide and trihexyl(tetradecyl)phosphonium bis(trifluoromethylsulfonyl)amide. Data were collected on 66 different F-Q-solvent systems, which span a 2...
September 18, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28921692/mechanistic-studies-on-the-role-of-cuii-co3-n-2-2n-as-a-water-oxidation-catalyst-carbonate-as-a-non-innocent-ligand
#14
Amir Mizrahi, Dan Meyerstein, Israel Zilbermann, Haya Kornweitz, Eric Maimon, Haim Cohen
Recently it was reported that copper bicarbonate/ carbonate complexes are good electro-catalysts for water oxidation. However, the results did not enable a decision whether the active oxidant is a CuIII or a CuIV complex. Kinetic analysis of pulse radiolysis measurements coupled with DFT calculations point out that CuIII(CO3)n3-2n complexes are the active intermediates in the electrolysis of CuII(CO3)n2-2n solution. The results enable the evaluation of E°((CuIII/II(CO3)n)aq) ~ 1.42 V vs. NHE at pH 8.4. This redox potential is in accord with the electrochemical report...
September 16, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28921555/improved-performance-of-pseudomonas-putida-in-a-bioelectrochemical-system-through-overexpression-of-periplasmic-glucose-dehydrogenase
#15
Shiqin Yu, Bin Lai, Manuel R Plan, Mark P Hodson, Endah A Lestari, Hao Song, Jens O Krömer
It was recently demonstrated that a bioelectrochemical system (BES) with a redox mediator allowed Pseudomonas putida to perform anoxic metabolism, converting sugar to sugar acids with high yield. However, the low productivity currently limits the application of this technology. To improve productivity the strain was optimized through improved expression of glucose dehydrogenase (GCD) and gluconate dehydrogenase (GAD). In addition, quantitative real-time RT-PCR analysis revealed the intrinsic self-regulation of GCD and GAD...
September 18, 2017: Biotechnology and Bioengineering
https://www.readbyqxmd.com/read/28920988/fluorogenic-nir-probes-based-on-1-2-4-5-tetrazine-substituted-bf2-azadipyrromethenes
#16
Dan Wu, Donal F O'Shea
A series of 1,2,4,5-tetrazine integrated near infrared (NIR) fluorophores based on the BF2 azadipyrromethene (NIR-AZA) class has been synthesised and their ability to modulate emission from low to high in response to Diels-Alder cycloaditions has been assessed. Substituents on the tetrazine component of the probe (Cl, OMe, p-NO2C6H4O) were seen to strongly influence quantum yields, fluorescence enhancement factors, and rates of cycloadditions. Cycloadditions between tetrazine-NIR-AZA constructs and a strained alkyne substrate were seen to be highly efficient in organic or aqueous solutions and in gels with high fluorescence enhancements of up to 48-fold observed...
September 18, 2017: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/28920965/conformation-based-signal-transfer-and-processing-at-the-single-molecule-level
#17
Chao Li, Zhongping Wang, Yan Lu, Xiaoqing Liu, Li Wang
Building electronic components made of individual molecules is a promising strategy for the miniaturization and integration of electronic devices. However, the practical realization of molecular devices and circuits for signal transmission and processing at room temperature has proven challenging. Here, we present room-temperature intermolecular signal transfer and processing using SnCl2Pc molecules on a Cu(100) surface. The in-plane orientations of the molecules are effectively coupled via intermolecular interaction and serve as the information carrier...
September 18, 2017: Nature Nanotechnology
https://www.readbyqxmd.com/read/28920695/organic-radicals-outperform-lif-as-efficient-electron-injection-materials-for-organic-light-emitting-diodes
#18
Zhengyang Bin, Ziyang Liu, Lian Duan
One of the key issues for organic light emitting diodes (OLEDs) is to achieve high electro-luminescence efficiency and high power efficiency, which requires extremely efficient electron-injection and thus low driving-voltage. Here, we design a series of precursors for reactive organic radicals according to theoretical calculations and achieve efficient electron-injection by using highly reducing radical on the surface of electron-injection layer to reduce electron-injection barrier through interface charge-transfer process...
September 18, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28920629/in-situ-construction-of-a-heterojunction-over-the-surface-of-a-sandwich-structure-semiconductor-for-highly-efficient-photocatalytic-h2-evolution-under-visible-light-irradiation
#19
Zheguan Lin, Jinjin Lin, Lingting Huang, Xiaoyan Zhang, Ying Wang, Zizhong Zhang, Huaxiang Lin, Xuxu Wang
Developing a heterostructure on the surface of a "sandwich" structure semiconductor is essential for full utilization of its heterojunction function and hence for designing efficient solar energy conversion systems. Here, we show that 2D-2D MoS2/MnSb2S4 heterostructure composites are designed for the first time and successfully synthesized by a simple in situ calcination pathway. Under visible light irradiation, the ca. 3.3 wt% MoS2/MnSb2S4 samples exhibited the highest activity for H2 evolution, which was 7...
September 18, 2017: Nanoscale
https://www.readbyqxmd.com/read/28920580/sandwiched-zno-au-cds-nanorod-arrays-with-enhanced-visible-light-driven-photocatalytical-performance
#20
Shoutian Ren, Yingying Wang, Guanghua Fan, Renxi Gao, Wenjun Liu
The development of high-performance photocatalysts is central to take advantage of solar energy to overcome environmental and energy crises. Integrating different functional materials artfully into nanostructures can acquire more efficient photocatalytic activity. Here sandwiched ZnO@Au@CdS nanorod films were synthesized via successive ZnO nanorod electrodeposition, Au sputtering and CdS electrodeposition. The as-synthesized composites were characterized by UV-vis spectrophotometer, x-ray diffractometer, scanning and transmission electron microscopy...
September 18, 2017: Nanotechnology
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