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electron transfer

Takahiko Kojima, Fumiya Ogishima, Takahisa Nishibu, Hiroaki Kotani, Tomoya Ishizuka, Toshihiro Okajima, Shunsuke Nozawa, Yoshihito Shiota, Kazunari Yoshizawa, Hiroyoshi Ohtsu, Masaki Kawano, Takuya Shiga, Hiroki Oshio
An iron(III) complex having a dibenzotetraethyltetraamido macrocyclic ligand (DTTM4- ), (NEt4 )2 [FeIII (DTTM)Cl] (1), was synthesized and characterized by crystallographic, spectroscopic, and electrochemical methods. Complex 1 has a square-pyramidal structure in the S =3 /2 spin state. The complex exhibited two reversible redox waves at +0.36 and +0.68 V (vs SCE) in the cyclic voltammogram measured in CH2 Cl2 at room temperature. The stepwise oxidation of 1 using chemical oxidants allowed us to observe clear and distinct spectral changes with distinct isosbestic points for each step, in which oxidation occurred at the phenylenediamido moiety rather than the iron center...
March 16, 2018: Inorganic Chemistry
Sen Xu, Xiaofeng Fan, Jialin Liu, David J Singh, Qing Jiang, Weitao Zheng
We report an investigation of the interactions of Li with silicene. We find silicene to be a promising anode material for high energy density lithium-ion batteries. Based on first-principles calculations, we study the interaction between Li and silicene and explore the microscopic mechanism of Li storage on silicene. We find that Li ion is adsorbed on hollow sites at a very low concentration of less than 1.56%. At a high concentration of Li, the Li chains with up-down pairs on top sites become popular. With the formation of the Li chains, the local structure of silicene is modulated...
March 16, 2018: Physical Chemistry Chemical Physics: PCCP
Seiji Obata, Minoru Sato, Keishi Akada, Koichiro Saiki
A high throughput synthesis method of graphene has been required for a long time to apply graphene to industrial applications. Of the various synthesis methods, the chemical exfoliation of graphite via graphene oxide (GO) is advantageous as far as productivity is concerned; however, the quality of the graphene produced by this method is far inferior to that synthesized by other methods, such as chemical vapor deposition on metals. Developing an effective reduction and restoration method for GO on dielectric substrates has been therefore a key issue...
March 16, 2018: Nanotechnology
Tibor Gyori, Balazs Olasz, Gabor Paragi, Gabor Czako
Accuracy of the different levels of electronic structure theory is frequently studied for stationary-point properties, however, little is known about the effects of the electronic structure methods and basis sets on the dynamics of chemical reactions. Here we report such an investigation for the F- + CH3 I SN 2 and proton-transfer reactions by developing 20 different analytical potential energy surfaces (PESs) obtained at the HF/DZ, HF/TZ, HF-D3(BJ)/DZ, HF-D3(BJ)/TZ, MP2/DZ, MP2/TZ, MP2-F12/DZ, MP2-F12/TZ, CCSD/DZ, CCSD-F12b/DZ, CCSD(T)/DZ, CCSD(T)-F12b/DZ, OQVCCD(T)/DZ, B97-1/TZ, PBE0/TZ, PBE0-D3(BJ)/TZ, M06-2X/TZ, M06-2X-D3(0)/TZ, B2PLYP/TZ, and B2PLYP-D3(BJ)/TZ levels of theory, where DZ and TZ denote the aug-cc-pVDZ and aug-cc-pVTZ basis sets with a relativistic effective core potential and the corresponding bases for iodine...
March 16, 2018: Journal of Physical Chemistry. A
B A Hussein, J T Huynh, P L Prieto, C P Barran, A E Arnold, O V Sarycheva, A J Lough, B D Koivisto
BODIPY (4,4-difluoro-4-bora-3a,4a-diaza-s-indacenes) dyes possess intense absorption profiles that can be exploited in various light harvesting applications. However, redox stability and optimization of frontier molecular orbital energies in these dyes are critical for their successful incorporation into new solar cell materials. This article describes the synthesis and characterization of a family of β-substituted BODIPY-ferrocene dyads with push-pull architectures. Designed to stabilize the photo-oxidized BODIPY for dye-sensitized solar cell (DSSC) applications, some deleterious electron transfer behaviours emerged when the ferrocene unit was conjugated to electron deficient BODIPYs...
March 16, 2018: Dalton Transactions: An International Journal of Inorganic Chemistry
Qi Sui, Peng Li, Ning-Ning Yang, Teng Gong, Ran Bu, En-Qing Gao
Since amines have high toxicity and exist widely, the development of selective sensing materials for amine detection has received considerable attentions. In this article, we demonstrate for the first time that a degree of discriminative detection of alkylamines can be achieved by a metal-organic coordination material. The material is derived from CdII and 4,4'-bipyridinium-1,1'-bis(phenylene-3-carboxylate), shows 1D channels lined with electron-deficient viologen chromophores, and exhibits different colors upon contact with amine vapors of different molecular sizes and types (primary, secondary and tertiary)...
March 16, 2018: ACS Applied Materials & Interfaces
Beata Bajorowicz, Marek P Kobylański, Anna Gołąbiewska, Joanna Nadolna, Adriana Zaleska-Medynska, Anna Malankowska
Quantum dot (QD)-decorated semiconductor micro- and nanoparticles are a new class of functional nanomaterials that have attracted considerable interest for their unique structural, optical and electronic properties that result from the large surface-to-volume ratio and the quantum confinement effect. In addition, because of QDs' excellent light-harvesting capacity, unique photoinduced electron transfer, and up-conversion behaviour, semiconductor nanoparticles decorated with quantum dots have been used widely in photocatalytic applications for the degradation of organic pollutants in both the gas and aqueous phases...
February 20, 2018: Advances in Colloid and Interface Science
Nadeem A Mughal, Eleanor R Atkins, Darren Morrow, Wissam Al-Jundi
BACKGROUND: M-learning is education using personal mobile electronic devices. Given the prevalence of these in society and amongst healthcare professionals, we aimed to assess their use and feasibility in improving the educational programme of a single vascular institution. METHODS: A weekly vascular departmental teaching programme was initiated with registrars giving 30-min presentations on a defined book chapter. Two multiple-choice questions (MCQ) per session were devised by a supervising consultant utilising the smartphone response system application, Polltogo...
March 15, 2018: BMC Medical Education
R J Charlton, R M Fogarty, S Bogatko, T J Zuehlsdorff, N D M Hine, M Heeney, A P Horsfield, P D Haynes
An ab initio study of the effects of implicit and explicit hosts on the excited state properties of pentacene and its nitrogen-based derivatives has been performed using ground state density functional theory (DFT), time-dependent DFT, and ΔSCF. We observe a significant solvatochromic redshift in the excitation energy of the lowest singlet state (S1 ) of pentacene from inclusion in a p-terphenyl host compared to vacuum; for an explicit host consisting of six nearest neighbour p-terphenyls, we obtain a redshift of 65 meV while a conductor-like polarisable continuum model (CPCM) yields a 78 meV redshift...
March 14, 2018: Journal of Chemical Physics
Alexei A Kananenka, Xiang Sun, Alexander Schubert, Barry D Dunietz, Eitan Geva
We present a comprehensive comparison of the following mixed quantum-classical methods for calculating electronic transition rates: (1) nonequilibrium Fermi's golden rule, (2) mixed quantum-classical Liouville method, (3) mean-field (Ehrenfest) mixed quantum-classical method, and (4) fewest switches surface-hopping method (in diabatic and adiabatic representations). The comparison is performed on the Garg-Onuchic-Ambegaokar benchmark charge-transfer model, over a broad range of temperatures and electronic coupling strengths, with different nonequilibrium initial states, in the normal and inverted regimes...
March 14, 2018: Journal of Chemical Physics
Serguei V Feskov, Anatoly I Ivanov
An approach to the construction of diabatic free energy surfaces (FESs) for ultrafast electron transfer (ET) in a supramolecule with an arbitrary number of electron localization centers (redox sites) is developed, supposing that the reorganization energies for the charge transfers and shifts between all these centers are known. Dimensionality of the coordinate space required for the description of multistage ET in this supramolecular system is shown to be equal to N - 1, where N is the number of the molecular centers involved in the reaction...
March 14, 2018: Journal of Chemical Physics
Johann Mattiat, Jeremy O Richardson
We apply the newly derived nonadiabatic golden-rule instanton theory to asymmetric models describing electron-transfer in solution. The models go beyond the usual spin-boson description and have anharmonic free-energy surfaces with different values for the reactant and product reorganization energies. The instanton method gives an excellent description of the behaviour of the rate constant with respect to asymmetry for the whole range studied. We derive a general formula for an asymmetric version of the Marcus theory based on the classical limit of the instanton and find that this gives significant corrections to the standard Marcus theory...
March 14, 2018: Journal of Chemical Physics
Jun-Hwan Park, Hoi-Seon Lee
The insecticidal toxicities of essential oils and other active components extracted from Eucalyptus dives leaves (as well as structural analogues) were studied against stored-product insects, Plodia interpunctella and Tribolium castaneum. 3-Carvomenthenone was purified from E. dives oil, and the structures were elucidated by electron ionization mass spectra,1 H-nuclear magnetic resonance (NMR),13 C-NMR, heteronuclear multiple quantum coherence,1 H-1 H correlation spectroscopy, and distortionless enhancement by polarization transfer NMR...
March 15, 2018: Journal of Food Protection
Yuly Vesga, Carlos Diaz, Jeanne Crassous, Florencio E Hernandez
Herein, we report on the theoretical-experimental analysis of the two photon absorption and circular dichroism spectra of 1-(2-pyridyl)-4-methoxy-carbo[6]helicene derivative (P6). The primary outcomes of our investigation on this particular helicene derivative with a donor-acceptor motif on one end led to two important conclusions: 1) The lengthening of the π-electron delocalization within the helical core of P6 predominantly increases the contribution of the magnetic transition dipole moment to the TPCD signal; 2) The electric transition quadrupole moment contribution to the TPCD signal is enhanced by the intramolecular charge transfer (ICT) produced by the donor-acceptor combination on one end of the molecule...
March 15, 2018: Journal of Physical Chemistry. A
Jonathan L Kuo, Chris Lorenc, Janine M Abuyuan, Jack R Norton
Radical cyclizations are most often achieved in the presence of a radical initiator and Bu3 SnH, but environmental considerations demand that alternative reagents be developed - ones that can serve as a synthetic equivalents to the hydrogen atom. We have revisited [CpV(CO)3 H]- , a known replacement for Bu3 SnH, and found that it can be used catalytically under H2 in the presence of a base. We have carried out the tin-free and catalytic radical cyclization of alkyl iodide substrates. The reactions are atom-efficient and the conditions are mild, with broad tolerance for functional groups...
March 15, 2018: Journal of the American Chemical Society
Andy A Thomas, Andrew F Zahrt, Connor P Delaney, Scott E Denmark
The Suzuki-Miyaura reaction is the most practiced palladium-catalyzed, cross-coupling reaction because of its broad applicability, low toxicity of the metal (B), and the wide variety of commercially available boron substrates. A wide variety of boronic acids and esters, each with different properties, have been developed for this process. Despite the popularity of the Suzuki-Miyaura reaction, the precise manner in which the organic fragment is transferred from boron to palladium has remained elusive for these reagents...
March 15, 2018: Journal of the American Chemical Society
Xiaoqiang Huang, Jiahui Lin, Tianqi Shen, Klaus Harms, Marianna Marchini, Paola Ceroni, Eric Meggers
Here reported visible-light-activated catalytic asymmetric [3+2] photocycloadditions between cyclopropanes and alkenes or alkynes provide access to chiral cyclopentanes and cyclopentenes, respectively, in 63-99% yields and with excellent enantioselectivities of up to >99% ee. The reactions are catalyzed by a single bis-cyclometalated chiral-at-rhodium complex (2-8 mol%) which after coordination to the cyclopropane generates the visible-light-absorbing complex, lowers the reduction potential of the cyclopropane, and provides the asymmetric induction and overall stereocontrol...
March 15, 2018: Angewandte Chemie
Tingting Wang, Jun Ma, Baoqi Yin, Xiaopeng Xing
We systematically studied the adsorption of O2 on Aun- in the size range of 0-1 nm at low temperatures, and determined new active sizes with n = 22, 24, 34, and 36. The kinetic measurements more clearly showed the correlation between the reactivity of Aun- with O2 and their electronic properties: the sizes with a close electron shell are always inert, and the sizes with a unpaired electron can chemically adsorb one O2 molecule if their adiabatic detachment energies (ADEs) are lower than a threshold around 3...
March 15, 2018: Journal of Physical Chemistry. A
Sulagna Patnaik, Gayatri Swain, K M Parida
Herein, a novel Cu-MoO3 /g-C3 N4 hybrid nanocomposite was successfully synthesized by a two-step strategy of one-pot pyrolysis followed by the impregnation method. The structure, phase, morphology and electronic environment of MoO3 , g-C3 N4 and Cu in the composite were determined by various characterization methods. The oxygen vacancies of MoO3 were ascertained by UV-DRS, Raman, and XPS analysis. The formation of the heterostructure was characterised by electrochemical measurements. The photocatalytic performance of the composite was investigated by the water reduction reaction and the reduction of an important inorganic pollutant, Cr(vi)...
March 15, 2018: Nanoscale
Yawen Li, Fangming Xiu, Zezhong Mou, Zhiwei Xue, Huanhui Du, Chunxue Zhou, Yan Li, Yongyu Shi, Shenyi He, Huaiyu Zhou
AIM: Exosomes are nanoscale membranous vesicles secreted by most cell types able to transfer bioactive molecules among cells, which play crucial roles in intercellular communication. We characterized the exosomes derived from Toxoplasma gondii (T. gondii) and detected the immune response in macrophages. METHODS: We used transmission electron microscopy, nanotracking analysis and western blotting to identify T. gondii exosomes. Functional experiments were performed in RAW264...
March 15, 2018: Nanomedicine
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