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Fullerene C60

Supriya K Chaudhuri, Rajat K Chaudhuri, Prasanta K Mukherjee, Sudip Chattopadhyay
A relativistic study of spectroscopic properties of the endohedral fullerenes Ng@C60(q) (where Ng = He, Ne and q=0,±1,±2 are the charges) associated with the C60 molecule has been done using the equation of motion coupled cluster (EOM-CC) methodology. Specific properties estimated are the transition energies, dipole oscillator strengths, and transition probabilities for the low-lying excitations 1s(2)((1)S0) → 1snp ((1)P1) (n = 2, 3, 4) for He@C60(q) and 1s(2)2s(2)2p(6) ((1)S0) → 1s(2)2s(2)2p(5)ns∕nd ((1)P1) (n = 3, 4) for Ne@C60(q), which have been compared with those for the isolated atom to depict the confinement effect of the host molecule on the encapsulated atom...
July 21, 2017: Journal of Chemical Physics
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
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
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
Maliang Zhang, Xiaotian Wang, Yali Bai, Zhenhuan Li, Bowen Cheng
Electrical conductive poly(phenylene sulfide) (PPS)/fullerene (C60) composites were prepared by 1-chlornaphthalene blending method, and the interface effects of C60 and PPS on PPS/C60 properties were characterized. C60 is an excellent nanofiller for PPS, and 2 wt% PPS/C60 composite displayed the optimal conductivity which achieved 1.67 × 10(-2) S/cm. However, when C60 concentration reached 2 wt%, the breaking strength and tensile modulus of PPS/C60 fiber achieved maximum 290 MPa and 605 MPa, and those values were 7...
June 30, 2017: Scientific Reports
Kohei Yazaki, Munetaka Akita, Soumyakanta Prusty, Dillip Kumar Chand, Takashi Kikuchi, Hiroyasu Sato, Michito Yoshizawa
Mimicking biological structures such as fruits and seeds using molecules and molecular assemblies is a great synthetic challenge. Here we report peanut-shaped nanostructures comprising two fullerene molecules fully surrounded by a dumbbell-like polyaromatic shell. The shell derives from a molecular double capsule composed of four W-shaped polyaromatic ligands and three metal ions. Mixing the double capsule with various fullerenes (that is, C60, C70 and Sc3N@C80) gives rise to the artificial peanuts with lengths of ∼3 nm in quantitative yields through the release of the single metal ion...
June 28, 2017: Nature Communications
Taesoo Kim, Elenita Palmiano, Ru-Ze Liang, Hanlin Hu, Banavoth Murali, Ahmad R Kirmani, Yuliar Firdaus, Yangqin Gao, Arif Sheikh, Mingjian Yuan, Omar F Mohammed, Sjoerd Hoogland, Pierre M Beaujuge, Edward H Sargent, Aram Amassian
Monolithically integrated hybrid tandem solar cells that effectively combine solution-processed colloidal quantum dot (CQD) and organic bulk heterojunction subcells to achieve tandem performance that surpasses the individual subcell efficiencies have not been demonstrated to date. In this work, we demonstrate hybrid tandem cells with a low bandgap PbS CQD subcell harvesting the visible and near-infrared photons and a polymer:fullerene-poly (diketopyrrolopyrrole-terthiophene) (PDPP3T):[6,6]-phenyl-C60-butyric acid methyl ester (PC61BM)-top cell absorbing effectively the red and near-infrared photons of the solar spectrum in a complementary fashion...
May 29, 2017: Applied Physics Letters
Pavlo O Dral, Timothy Clark
We propose a new approach to the synthesis of AHx@fullerene structures via reactions through the fullerene wall. To investigate the feasibility of the approach, the step-by-step hydrogenation of the template endofullerene N@C60 up to NH4@C60 has been studied using DFT and MP2 calculations. Protonation of the endohedral guest through the fullerene wall is competitive with escape of the guest, whereas reaction with a hydrogen atom is less favorable. Each protonation step is highly exothermic, so that less active acids can also protonate the guest with less accumulation of energy...
July 14, 2017: Physical Chemistry Chemical Physics: PCCP
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