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Zong-Jun Li, Sisi Wang, Shu-Hui Li, Tao Sun, Wei-Wei Yang, Kazutaka Shoyama, Takafumi Nakagawa, Il Jeon, Xiaoniu Yang, Yutaka Matsuo, Xiang Gao
C60 o-quinodimethane bisadducts (C60(QM)2) are promising electron acceptors for the bulk heterojuction (BHJ) organic solar cells (OSCs). However, previous production of C60(QM)2 often resulted in excessive regioisomers, which were difficult to purify and might consequently obscure the structure-performance study of the organofullerene acceptors. Herein, the electrosynthesis of C60(QM)2 is reported. The reaction exhibits a strong regiocontrol with generation of less regioisomers. Single regioisomers of cis-2, trans-3 and e C60(QM)2 are obtained, and the structures are solved with single crystal X-ray diffraction...
July 21, 2017: Journal of Organic Chemistry
Mohammad Teimouri, Muhammad Junaid, Abbas Khan, Houjin Zhang
Helicobacter pylori (H. pylori) is a human pathogen associated with acute gastritis and peptic ulcer. The MurA enzyme is an important drug target for the identification of ligands with improved efficacy and acceptable pharmaco-kinetic properties. We developed a homology model of H. Pylori MurA followed by refinement and molecular dynamics (MD) simulations. A total of 16 C60-derivatives were docked and its docking score were compared. Some of the known inhibitors were also similarly characterized and compared...
2017: Bioinformation
Faezeh Shahdost-Fard, Mahmoud Roushani, Azadeh Azadbakht
Based on the unique characteristics of the combination of fullerene and gold nanoparticles, we successfully designed a new and facile nanocomposite (Au@nano-C60) to fabricate an aptasensor for the ultra-sensitive and selective detection of TNT. The gold nanoparticles decorated fullerene onto a glassy carbon electrode was prepared using an electrochemical method by the in situ generation of Au nanoparticles onto the surface of the glassy carbon electrode modified with activated fullerene. Successively, the NH2-Apt as a receptor molecule of 2,4,6-Trinitrotoluen was covalently attached onto the modified electrode surface with the resultant nanocomposite...
July 17, 2017: Analytical Biochemistry
Albert Artigas, Agustí Lledó, Anna Pla-Quintana, Anna Roglans, Miquel Solà
The functionalization of fullerenes helps modulating their electronic and physicochemical properties, generating fullerene derivatives with promising features for practical applications. In this work, we use the density functional theory to explore the attachment of a cyclohexadiene ring to C60 via a Rh-catalyzed intermolecular [2+2+2] cycloaddition of C60 and acetylene. We analyze all potential reaction paths to conclude that the [2+2+2] cycloaddition of C60 and two acetylene molecules catalyzed by RhCl(PPh3)3 yielding a cyclohexadiene ring fused to a [6,6] bond of C60 is energetically feasible...
July 20, 2017: Chemistry: a European Journal
Yuhan Zhao, Kai-Cheng Zhang, Zhao-Wei Wang, Peng Huang, Kai Zhu, Zhendong Li, Dahua Li, Ligang Yuan, Yi Zhou, Bo Song
Owing to the high charge mobility and low processing temperature, ZnO is regarded as an ideal candidate for electron transport layer (ETL) material in thin-film solar cells. For the film preparation, the presently dominated sol-gel (SG) and hydrolysis-condensation (HC) methods show great potential, however, the effect of these two methods on the performance of the resulting devices has not been investigated in the same frame. In this study, the ZnO films made through SG and HC methods were applied in perovskite solar cells (Pero-SCs), and the performances of corresponding devices were compared under parallel conditions...
July 20, 2017: ACS Applied Materials & Interfaces
Lucca Kühner, Mario Hentschel, Ute Zschieschang, Hagen Klauk, Jochen Vogt, Christian Huck, Harald Giessen, Frank Neubrech
Spectroscopic infrared chemical imaging is ideally suited for label-free and spatially resolved characterization of molecular species, but often suffers from low infrared absorption cross sections. Here, we overcome this limitation by utilizing confined electromagnetic near-fields of resonantly excited plasmonic nanoantennas, which enhance the molecular absorption by orders of magnitude. In the experiments, we evaporate microstructured chemical patterns of C60 and pentacene with nanometer thickness on top of homogeneous arrays of tailored nanoantennas...
May 26, 2017: ACS Sensors
Javier Fernández-Ariza, Rafael M Krick Calderón, Josefina Perles, M Salomé Rodríguez-Morgade, Dirk M Guldi, Tomás Torres
Three and six ferrocenyl subunits have been attached to the periphery of subphthalocyanines (SubPcs). Unlike axially coordinated ferrocenes, peripherally-bonded ferrocenes have an impact on the electronic features of SubPcs, which show a 44 to 70 nm red-shift of their Q-bands. The unusually deep and narrow ferrocenyl-SubPc is able to host C60, giving rise to atypical SubPc•C60 cocrystallates, through a combination of concave-convex and convex-convex π-π interactions.
July 18, 2017: Chemical Communications: Chem Comm
Xiaohui Lv, Boming Huang, Xiaoshan Zhu, Yuelu Jiang, Baiyang Chen, Yi Tao, Jin Zhou, Zhonghua Cai
The toxicity of fullerene (C60) to Daphnia magna has been a subject with increasing concerns. Nevertheless, the underlying mechanisms are still poorly understood. In the present study, we evaluated various aspects of the toxicological impacts of C60 on daphnia. After a 72-h exposure, the 50% effective concentration of C60 was 14.9 mg/L for immobilization, and 16.3 mg/L for mortality. Daphnia exhibited a quick uptake of C60 with a body burden value of 413 μg/g in wet weight in the 1 mg/L C60 treatment group...
July 14, 2017: Water Research
Nadezhda Tikhmyanova, Steve Tutton, Kayla A Martin, Fang Lu, Andrew V Kossenkov, Nicholas Paparoidamis, Shannon Kenney, Joseph M Salvino, Paul M Lieberman
The chemical probe C60 efficiently triggers Epstein-Barr Virus (EBV) reactivation from latency through an unknown mechanism. Here, we identify the Cullin exchange factor CAND1 as a biochemical target of C60. We also identified CAND1 in an shRNA library screen for EBV lytic reactivation. Gene expression profiling revealed that C60 activates the p53 pathway and protein analysis revealed a strong stabilization and S15 phosphorylation of p53. C60 reduced Cullin1 association with CAND1 and led to a global accumulation of ubiquitylated substrates...
July 17, 2017: PLoS Pathogens
Yue Yuan, Xianjia Peng
The environmental safety of carbon nanomaterials (CNMs) has become a hot spot of worldwide research work. The high stability, mobility and adsorption capability of CNMs may give rise to the enhancement of heavy metal transport. However, the understanding of facilitated transport of heavy metal ions by CNMs is still limited. In this research, fullerol nanoparticles (C60(OH)n) were used as a typical CNM to investigate its effect on Cu(2+) transport in the water-saturated porous media. Column experiments showed that C60(OH)n could facilitate the transport of Cu(2+)...
July 3, 2017: Journal of Hazardous Materials
Sheridan Few, Cleaven Chia, Daniel Teo, James Kirkpatrick, Jenny Nelson
Electronic polarisation contributes to the electronic landscape as seen by separating charges in organic materials. The nature of electronic polarisation depends on the polarisability, density, and arrangement of polarisable molecules. In this paper, we introduce a microscopic, coarse-grained model in which we treat each molecule as a polarisable site, and use an array of such polarisable dipoles to calculate the electric field and associated energy of any arrangement of charges in the medium. The model incorporates chemical structure via the molecular polarisability and molecular packing patterns via the structure of the array...
July 11, 2017: Physical Chemistry Chemical Physics: PCCP
Airat R Tuktarov, Zulfiya R Shakirova, Usein M Dzhemilev
A new, efficient process has been developed for the preparation of 2,5-unsubstituted pyrrolidino[3',4':1,9]fullerenes by the Ti(O-i-Pr)4-promoted reaction of fullerene C60 with 1,3,5-perhydrotriazines generated in situ upon the reaction of primary alkyl- and benzylamines with paraformaldehyde and EtMgBr.
July 11, 2017: Organic Letters
Adharsh Rajagopal, Zhibin Yang, Sae Byeok Jo, Ian L Braly, Po-Wei Liang, Hugh W Hillhouse, Alex K-Y Jen
Organic-inorganic hybrid perovskite multijunction solar cells have immense potential to realize power conversion efficiencies (PCEs) beyond the Shockley-Queisser limit of single-junction solar cells; however, they are limited by large nonideal photovoltage loss (V oc,loss ) in small- and large-bandgap subcells. Here, an integrated approach is utilized to improve the V oc of subcells with optimized bandgaps and fabricate perovskite-perovskite tandem solar cells with small V oc,loss . A fullerene variant, Indene-C60 bis-adduct, is used to achieve optimized interfacial contact in a small-bandgap (≈1...
July 10, 2017: Advanced Materials
Teruhiko Tanaka, Ryuichi Nojiri, Yoshiki Sugiyama, Ryouhei Sawai, Toshikazu Takahashi, Norihisa Fukaya, Jun-Chul Choi, Yoshio Kabe
Open-cage ketolactam fullerenes reacted with dienes on the rim of the orifice both regio- and stereoselectively. Unequivocal evidence for the structure of the Diels-Alder adduct was provided by 2D INADEQUATE (13)C NMR studies on (13)C enriched material, as well as via DFT-GIAO calculations. The theoretical calculations successfully model the regioselective and the endo stereoselective reaction, predicting molecular orbital control along with a repulsive steric interaction between the substituents on the nitrogen atom and those on the diene...
July 7, 2017: Organic & Biomolecular Chemistry
Taras Chutora, Jesús Redondo, Bruno de la Torre, Martin Švec, Pavel Jelínek, Héctor Vázquez
We report on the formation of fullerene-derived nanostructures on Au(111) at room temperature and under UHV conditions. After low-energy ion sputtering of fullerene films deposited on Au(111), bright spots appear at the herringbone corner sites when measured using a scanning tunneling microscope. These features are stable at room temperature against diffusion on the surface. We carry out DFT calculations of fullerene molecules having one missing carbon atom to simulate the vacancies in the molecules resulting from the sputtering process...
2017: Beilstein Journal of Nanotechnology
Diana Sepúlveda, Yanfei Guan, Ulises Rangel, Steven E Wheeler
Stacking interactions involving substituted contorted hexabenzocoronene (c-HBC) with C60 were studied at the B97-D3M(BJ)/TZVPP//B97-D/TZV(2d,2p) level of theory. First, we showed that substituent effects in benzeneC60 complexes are uncorrelated with those in the benzene sandwich dimer, underscoring the importance of local, direct interactions in substituent effects in stacking interactions. Second, we showed that c-HBC preferentially forms stacked homodimers over complexes with C60; however, if the bowl depth of c-HBC is increased beyond 1...
July 19, 2017: Organic & Biomolecular Chemistry
Dennis Elsenbeck, Sushanta K Das, Luis Velarde
We present doubly-resonant sum frequency generation (DR-SFG) spectra of fullerene thin films on metallic and dielectric substrates as a way to investigate the interplay between nuclear and electronic coupling at buried interfaces. Modal and substrate selectivity in the electronic enhancement of the C60 vibrational signatures is demonstrated for excitation wavelengths spanning the visible range. While the SFG response of the totally symmetric Ag(2) mode of fullerene is distinctly coupled to the optically allowed electronic transition corresponding to the HOMO-LUMO+1 of C60 (ca...
July 6, 2017: Physical Chemistry Chemical Physics: PCCP
Kadry Sadek, Tarek Abouzed, Sherif Nasr, Moustafa Shukry
Apurinic/apyrimidinic endonuclease/redox element 1 (APE1/Ref-1) is a pervasive multifunctional protein required in the DNA base extraction repair (BER) pathway and a noteworthy reducing-oxidizing (redox) factor that upgrades the authoritative of various transcription components to DNA. Cyclin-dependent kinases (CDKs) assume a key part in directing the movement of the cell-cycle. The present study evaluates the synergistic efficacy of using licochalcone B (LCB) and fullerene C60 (FnC60) nanoparticles against diethylnitrosamine (DEN)-induced hepatocarcinoma (HCC) in rats...
July 5, 2017: Canadian Journal of Physiology and Pharmacology
Alexander A Voityuk
A new computational scheme to calculate electronic coupling for photoinduced electron transfer and excitation energy transfer is described. The transfer integral between predefined quasi-diabatic states is expressed through adiabatic excitation energies of the system and expansion coefficients derived by decomposition of the transition density matrix of the reference states. To demonstrate the feasibility of the developed approach, electronic couplings for charge separation and exciton transfer in a heterojunction composed of quaterthiophene and C60 fullerene are computed at the DFT/ω-B97XD level...
July 5, 2017: Journal of Physical Chemistry. A
I-Hsiang Lin, Yu-Huan Lu, Hsin-Tsung Chen
The O2 activation and CO oxidation on nitrogen-doped C59 N fullerene are investigated using first-principles calculations. The calculations indicate that the C59 N fullerene is able to activate O2 molecules resulting in the formation of superoxide species ( O2-) both kinetically and thermodynamically. The active superoxide can further react with CO to form CO2 via the Eley-Rideal mechanism by passing a stepwise reaction barrier of only 0.20 eV. Ab initio molecular dynamics (AIMD) simulation is carried out to evidence the feasibility of the Eley-Rideal mechanism...
July 4, 2017: Journal of Computational Chemistry
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