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Il Jeon, Hiroshi Ueno, Seungju Seo, Kerttu Aitola, Ryosuke Nishikubo, Akinori Saeki, Hiroshi Okada, Gerrit Boschloo, Shigeo Maruyama, Yutaka Matsuo
Herein, we report use of [Li+ @C60 ]TFSI- as a dopant for spiro-MeOTAD in lead halide perovskite solar cells. This approach gave an air stability nearly 10-fold that of conventional devices using Li+ TFSI- . Such high stability is attributed to the hydrophobic nature of [Li+ @C60 ]TFSI- repelling moisture and absorbing intruding oxygen, thereby protecting the perovskite device from degradation. Furthermore, [Li+ @C60 ]TFSI- could oxidize spiro-MeOTAD without the need for oxygen. The encapsulated devices exhibited outstanding air stability for more than 1000 h while illuminated under ambient conditions...
March 13, 2018: Angewandte Chemie
Leon Buschbeck, Jens Christoffers
The 2,5-diaminoterephthalate structural motif is a powerful chromophore with remarkable fluorescence properties. Containing two carboxylate and two amino functions it defines a colored molecular scaffold which allows for orthogonal functionalization with different functional units. Therefore, different applications in Life Sciences and Materials Science could be addressed. In this study, the two amino functions were alkylated by reductive amination with side chains carrying amino (orthogonally protected as Boc or Alloc) and carboxylate functions (orthogonally protected as tBu or allyl ester)...
March 13, 2018: Journal of Organic Chemistry
Shikha Gupta, Nikita Basant
Solubility of fullerenes imposes a major limitation to further advanced research and technological development using these novel materials. There have been continued efforts to discover better solvents and their properties that influence the solubility of fullerenes. Here, we have developed QSPR (quantitative structure-property relationship) models based on structural features of diverse solvents and large experimental data for predicting the solubility of C60 and C70 fullerenes. The developed models identified most relevant features of the solvents that encode the polarizability, polarity and lipophilicity properties which largely influence the solubilizing potential of the solvent for the fullerenes...
March 1, 2018: Chemosphere
Furqan Almyahi, Thomas R Andersen, Nathan A Cooling, Natalie P Holmes, Matthew J Griffith, Krishna Feron, Xiaojing Zhou, Warwick J Belcher, Paul C Dastoor
In this study we have optimised the preparation conditions for large-volume nanoparticle inks, based on poly(3-hexylthiophene) (P3HT):indene-C60 multiadducts (ICxA), through two purification processes: centrifugal and crossflow ultrafiltration. The impact of purification is twofold: firstly, removal of excess sodium dodecyl sulfate (SDS) surfactant from the ink and, secondly, concentration of the photoactive components in the ink. The removal of SDS was studied in detail both by a UV-vis spectroscopy-based method and by surface tension measurements of the nanoparticle ink filtrate; revealing that centrifugal ultrafiltration removed SDS at a higher rate than crossflow ultrafiltration even though a similar filter was applied in both cases (10,000 Da M w cut-off)...
2018: Beilstein Journal of Nanotechnology
Zahra Rostami, Akram Hosseinian, Aazam Monfared
Some electronic properties of different C60 and C70 derivatives were evaluated using 20 density functionals (the B3LYP, BHANDH, PBE0, HSE06, CAM-B3LYP, ωB97X-D, BMK, PBEPBE, M06-L, M06, M06-2X, M06-HF, PW91PW91, BLYP, B97D, HCT407, τ-HCTH, τ-HCTHhyb, TPSS, and LSDA), and some of the results were compared with the available experimental data. Unlike in Hartree-Fock (HF) method, the orbital relaxation is not the origin of the violation of DFT from the Koopmans' theorem. For most of functionals, the HOMO-LUMO gap (Eg ) is more sensitive to the functional compared to the optical gap...
March 2, 2018: Journal of Molecular Graphics & Modelling
J J Wittmann, T V Can, M Eckardt, W Harneit, R G Griffin, B Corzilius
The electronic g factor carries highly useful information about the electronic structure of a paramagnetic species, such as spin-orbit coupling and dia- or paramagnetic (de-)shielding due to local fields of surrounding electron pairs. However, in many cases, a near "spin-only" case is observed, in particular for light elements, necessitating accurate and precise measurement of the g factors. Such measurement is typically impeded by a "chicken and egg situation": internal or external reference standards are used for relative comparison of electron paramagnetic resonance (EPR) Larmor frequencies...
March 6, 2018: Journal of Magnetic Resonance
Beáta Gavurová, Boris Popesko, Janusz K Grabara, Samuel Koróny
AIM: Access to primary health care is highly connected to the prevention of cancer mortality, since the risk factors threatening health can be early identified. The aim of this paper is, firstly, to explore similarity within and between the regions of the Slovak Republic and cancer mortality patterns, and secondly, to reveal if similar regions are characterised by the similar access to health care or risk factors occurrence. METHODS: Data on deaths by sex, type of cancer death and region from 1996 to 2014 is provided by the National Health Information Centre of Slovakia...
December 2017: Central European Journal of Public Health
A Grebinyk, S Prylutska, I Grynyuk, B Kolp, V Hurmach, T Sliva, V Amirkhanov, V Trush, O Matyshevska, M Slobodyanik, Yu Prylutskyy, M Frohme, U Ritter
New representative of carbacylamidophosphates - diphenyl-N-(trichloroacetyl)-amidophosphate (HL), which contains two phenoxy substituents near the phosphoryl group, was synthesized, identified by elemental analysis and IR and NMR spectroscopy, and tested as a cytotoxic agent itself and in combination with C60 fullerene.According to molecular simulation results, C60 fullerene and HL could interact with DNA and form a rigid complex stabilized by stacking interactions of HL phenyl groups with C60 fullerene and DNA G nucleotide, as well as by interactions of HL CCl3 group by ion-π bonds with C60 molecule and by electrostatic bonds with DNA G nucleotide...
March 9, 2018: Nanoscale Research Letters
Goudappagouda- -, Murali- Gedda, Giridhar U Kulkarni, Santhosh Babu Sukumaran
One-dimensional (1D) nanostructures of -conjugated molecules exhibiting excellent charge carrier mobilities have found much interest in organic electronic devices. Even though it is tedious to form such structures, the availability of highly delocalized electron and hole carriers in these donor (D)-acceptor (A) co-assemblies realize ambipolar charge transport. Here we report the successful demonstration of a simple solution casting method to create ambipolar donor-acceptor single crystalline assembly. 1D assemblies of 5,10,15,20-tetraphenylporphyrins (H2TPP, ZnTPP) and fullerene (C60) exhibit high ambipolar mobility in the range of 0...
March 9, 2018: Chemistry: a European Journal
Chong Liu, Wenzhe Li, Cuiling Zhang, Yunping Ma, Jiandong Fan, Yaohua Mai
All-inorganic perovskite solar cells provide a promising solution to tackle the thermal instability problem of organic-inorganic perovskite solar cells. Herein, we designed an all-inorganic perovskite solar cell with novel structure (FTO/NiOx/CsPbI2Br/ZnO@C60/Ag), in which ZnO@C60 bilayer were utilized as the electron-transporting layers that demonstrated high carrier extraction efficiency and low leakage loss. Conse-quently, the as-fabricated all-inorganic CsPbI2Br perovskite solar cell yielded the power conversion efficiency (PCE) as high as 13...
March 8, 2018: Journal of the American Chemical Society
Y Isshiki, S Fujii, T Nishino, M Kiguchi
We have investigated the electric conductance and atomic structure of single molecular junctions of pyrazine (Py), 4,4'-bipyridine (BiPy), fullerene (C60 ), and 1,4-diaminobutane (DAB). The single molecular junctions were fabricated by breaking Au contacts between an Au tip and the Au electrode surface in the presence of the target molecules (breaking process) or approaching the Au tip to the Au electrode surface covered by the molecules (making process). In the making process, no major conductance state was observed in the conductance histogram for DAB, while single conductance states were observed for the π-conjugated molecules of Py (10 mG0 , G0 ∼ 77...
March 5, 2018: Physical Chemistry Chemical Physics: PCCP
Jorge Follana-Berná, Sairaman Seetharaman, Luis Martín-Gomis, Georgios Charalambidis, Adelais Trapali, Paul A Karr, Athanassios G Coutsolelos, Fernando Fernández-Lázaro, Francis D'Souza, Ángela Sastre-Santos
A new zinc phthalocyanine-zinc porphyrin dyad (ZnPc-ZnP) fused through a pyrazine ring has been synthesized as a receptor for imidazole-substituted C60 (C60 Im) electron acceptor. Self-assembly via metal-ligand axial coordination and the pertinent association constants in solution were determined by1 H-NMR, UV-Vis and fluorescence titration experiments at room temperature. The designed host was able to bind up to two C60 Im electron acceptor guest molecules to yield C60 Im:ZnPc-ZnP:ImC60 donor-acceptor supramolecular complex...
March 5, 2018: Physical Chemistry Chemical Physics: PCCP
Noritake Murakami, Hideaki Miyake, Tomoyuki Tajima, Kakeru Nishikawa, Ryutaro Hirayama, Yutaka Takaguchi
Dye-encapsulated single-walled carbon nanotubes (SWCNTs) were employed for the construction of a coaxial three-component dye/SWCNT/C60 heterojunction. Despite the larger diameter (~1.4 nm) of the SWCNTs relative to that set by Flavel's rule (0.95 nm), the photo-induced electron transfer from dye-encapsulated SWCNTs to C60 proceeded smoothly, resulting in the photosensitized evolution of H2 from H2 O using a ferrocenyl-based photosensitizer, which was confirmed by the action spectra.
March 5, 2018: Journal of the American Chemical Society
Fayza M Aly, Ahmed M Kotb, Mohie A M Haridy, Seddik Hammad
Currently, cadmium is considered to be one of the major environmental pollutants. Environmentally, cadmium is released in various forms e.g. oxide, chloride and sulphide. The aim of the present study was to examine the genotoxic impact of fullerene nanoparticles C60 (C60 ) and virgin olive oil (VOO) on cadmium chloride (CdCl2 )-induced genotoxicity in rats. To evaluate these effects on DNA damage and chromosomal frequency, 25 albino rats were randomly assigned to 5 groups (n=5 per group): Group 1 served as a control; Group 2 received a single intraperitoneal dose of CdCl2 (3...
February 27, 2018: Science of the Total Environment
Xin Gui, Christof Holzer, Wim Klopper
The performance of the Bethe-Salpeter equation (BSE) approach for the first-principles computation of singlet and triplet excitation energies of small organic, closed-shell molecules has been assessed with respect to the quasiparticle energies used on input, obtained at various levels of GW theory. In the corresponding GW computations, quasiparticle energies have been computed for all orbital levels by means of using full spectral functions. The assessment reveals that, for valence excited states, quasiparticle energies obtained at the levels of eigenvalue-only self-consistent (evGW) or quasiparticle self-consistent theory (qsGW) are required to obtain results of comparable accuracy as in time-dependent density-functional theory (TDDFT) using a hybrid functional such as PBE0...
March 2, 2018: Journal of Chemical Theory and Computation
Xin Liu, Huichang Li, Yongju Kim, Myongsoo Lee
We report the pH-driven formation of a dynamic 2-D porous heterostructure through assembly-disassembly switching of the stacked macrocycles of nanotubules and their subsequent spreading on the surfaces of a self-sorted sheet assembly in a hierarchical co-assembly. The 2-D ordered porous heterostructure is able to discriminate spherical C60 from flat coronene through shape selective adsorption.
March 1, 2018: Chemical Communications: Chem Comm
Christopher Gaul, Sebastian Hutsch, Martin Schwarze, Karl Sebastian Schellhammer, Fabio Bussolotti, Satoshi Kera, Gianaurelio Cuniberti, Karl Leo, Frank Ortmann
Doping plays a crucial role in semiconductor physics, with n-doping being controlled by the ionization energy of the impurity relative to the conduction band edge. In organic semiconductors, efficient doping is dominated by various effects that are currently not well understood. Here, we simulate and experimentally measure, with direct and inverse photoemission spectroscopy, the density of states and the Fermi level position of the prototypical materials C60 and zinc phthalocyanine n-doped with highly efficient benzimidazoline radicals (2-Cyc-DMBI)...
February 26, 2018: Nature Materials
Jan Madacki, Françoise Laval, Anna Grzegorzewicz, Anne Lemassu, Monika Záhorszká, Michael Arand, Michael McNeil, Mamadou Daffé, Mary Jackson, Marie-Antoinette Lanéelle, Jana Korduláková
Mycolic acids are the hallmark of the cell envelope in mycobacteria, which include the important human pathogens Mycobacterium tuberculosis and M. leprae Mycolic acids are very long C60-C90 α-alkyl β-hydroxy fatty acids having a variety of functional groups on their hydrocarbon chain that define several mycolate types. Mycobacteria also produce an unusually large number of putative epoxide hydrolases, but the physiological functions of these enzymes are still unclear. Here, we report that the mycobacterial epoxide hydrolase EphD is involved in mycolic acid metabolism...
February 22, 2018: Journal of Biological Chemistry
Tom Halverson, Dmitri Iouchtchenko, Pierre-Nicholas Roy
We propose a variational approach for the calculation of the quantum entanglement entropy of assemblies of rotating dipolar molecules. A basis truncation scheme based on the total angular momentum quantum number is proposed. The method is tested on hydrogen fluoride (HF) molecules confined in C60 fullerene cages themselves trapped in a nanotube to form a carbon peapod. The rotational degrees of freedom of the HF molecules and dipolar interactions between neighboring molecules are considered in our model Hamiltonian...
February 21, 2018: Journal of Chemical Physics
Yuji Isshiki, Shintaro Fujii, Tomoaki Nishino, Manabu Kiguchi
Structural and electronic detail at the metal-molecule interface has a significant impact on the charge transport across the molecular junctions, but its precise understanding and control still remain elusive. On the single-molecule scale, the metal-molecule interface structures and relevant charge transport properties are subject to fluctuation, which contains fundamental science of the single-molecule transport and implication for manipulability of the transport properties in the electronic devices. Here, we present a comprehensive approach to investigate the fluctuation in the metal-molecule interface in single-molecule junctions, based on current-voltage (I-V) measurements in combination with first-principles simulation...
February 22, 2018: Journal of the American Chemical Society
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