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Fullerene C60

Ana Martínez
In this investigation, the feasibility of functionalizing fullerene and bismullene with Bi and C as intruders is theoretically explored. The systems analyzed are C60-xBix (with x = 0-10, fullerene-like) and Bi60-yCy (with y = 0-10, bismullene-like). Optimized geometries, reactivity indexes, and highest occupied molecular orbital to lowest unoccupied molecular orbital (HOMO-LUMO) gaps (for analyzing the potential application of these molecules as materials for solar cells) are reported. The most stable structures of bismullene-like systems have cage geometries...
October 25, 2016: Journal of Physical Chemistry. A
Masahiro Shibuta, Kazuo Yamamoto, Tsutomu Ohta, Masato Nakaya, Toyoaki Eguchi, Atsushi Nakajima
Time-resolved two-photon photoemission (TR-2PPE) spectroscopy is employed to probe the electronic states of a C60 fullerene film formed on highly oriented pyrolytic graphite (HOPG), acting as a model two-dimensional (2D) material for multi-layered graphene. Owing to the in-plane sp(2)-hybridized nature of the HOPG, the TR-2PPE spectra reveal the energetics and dynamics of photocarriers in the C60 film: after hot excitons are nascently formed in C60 via intramolecular excitation by a pump photon, they dissociate into photocarriers of free electrons and the corresponding holes, and the electrons are subsequently detected by a probe photon as photoelectrons...
October 24, 2016: Scientific Reports
Ruth Dorel, Paula de Mendoza, Pilar Calleja, Sergio Pascual, Esther González-Cantalapiedra, Noemí Cabello, Antonio M Echavarren
The synthesis of a new C3v -symmetric crushed fullerene C60H24 (5) has been accomplished in three steps from truxene through sixfold palladium-catalyzed intramolecular arylation of a syn-trialkylated truxene precursor. Laser irradiation of 5 induces cyclodehydrogenation processes that result in the formation of C60, as detected by LDI-MS.
July 2016: European Journal of Organic Chemistry
Mitsuhiro Ueda, Tsukasa Sakaguchi, Miho Hayama, Takafumi Nakagawa, Yutaka Matsuo, Aiko Munechika, Shunsuke Yoshida, Hiroshi Yasuda, Ilhyong Ryu
The intermolecular [2+2] cycloaddition of allenol esters, which were in situ generated by Pt-catalyzed 1,3-acyloxy migration of propargylic esters, with C60 proceeded regio- and stereo-selectively to give a novel class of alkylidenecyclobutane-annulated fullerenes. The cyclobutane-annulated fullerene derivatives have high-lying LUMO levels, which gave a high open-circuit voltage in organic solar cell applications. The observed high electron mobility provided a good fill factor compared with the PCBM-based devices...
October 21, 2016: Chemical Communications: Chem Comm
Hai-Tao Yang, Yi-Chen Tan, Jie Ge, He Wu, Jia-Xing Li, Yang Yang, Xiao-Qiang Sun, Chun-Bao Miao
The thermal reaction of C60 with aromatic aldehydes and inactive secondary amines for the stereoselective synthesis of trans-1,2,5-trisubstitutedfulleropyrrolidines has been developed. Moreover, when an ortho-hydroxyl group was located at the phenyl ring of the generated fulleropyrrolidines, the Cu(OAc)2-promoted regioselective intramolecular C-O coupling reaction occurred to generate unique tricycles-fused fullerene derivatives.
October 21, 2016: Journal of Organic Chemistry
Cheng-Bo Tian, Edison Castro, Tan Wang, German Betancourt, Gloria Rodriguez, Luis A Echegoyen
Inverted planar structure perovskite solar cells (PSCs), due to their low temperature precessing and lack of hysteretic problems, are attracting increased attention by researchers around the world. Fullerene derivatives are the most widely used electron transport materials (ETM) in inverted planar perovskite solar cells, especially [6,6]-phenyl-C61-butyric acid methylester (PC61BM), which exhibits very good performance. However, to the best of our knowledge, the influence of the adducts on the fullerene-based PSCs performance has not been fully explored to date...
October 21, 2016: ACS Applied Materials & Interfaces
Ho Cheol Jeong, Suk Hyun Lim, Dae Won Cho, Sung Hong Kim, Patrick S Mariano
Single electron transfer (SET) promoted photoaddition reactions of secondary N-α-trimethylsilyl-N-alkylamines to C60 were explored to gain a deeper understanding of the mechanistic pathways followed and to expand the library of novel types of organofullerenes that can be generated using this approach. The results show that photoreactions of 10% EtOH-toluene solutions containing C60 and N-α-trimethylsilyl-N-alkylamines produce either aminomethyl-1,2-dihydrofullerenes or symmetric fulleropyrrolidines as major products depending on the nature of alkyl substituents...
October 21, 2016: Organic & Biomolecular Chemistry
Dogan Erbahar, Toma Susi, Xavier Rocquefelte, Carla Bittencourt, Mattia Scardamaglia, Peter Blaha, Peter Guttmann, Georgios Rotas, Nikos Tagmatarchis, Xiaohui Zhu, Adam P Hitchcock, Chris P Ewels
C60 fullerene crystals may serve as important catalysts for interstellar organic chemistry. To explore this possibility, the electronic structures of free-standing powders of C60 and (C59N)2 azafullerenes are characterized using X-ray microscopy with near-edge X-ray adsorption fine structure (NEXAFS) spectroscopy, closely coupled with density functional theory (DFT) calculations. This is supported with X-ray photoelectron spectroscopy (XPS) measurements and associated core-level shift DFT calculations. We compare the oxygen 1s spectra from oxygen impurities in C60 and C59N, and calculate a range of possible oxidized and hydroxylated structures and associated formation barriers...
October 17, 2016: Scientific Reports
Salvatore Mamone, Mónica Jiménez-Ruiz, Mark R Johnson, Stéphane Rols, Anthony J Horsewill
In this paper we report a methodology for calculating the inelastic neutron scattering spectrum of homonuclear diatomic molecules confined within nano-cavities of spherical symmetry. The method is based on the expansion of the confining potential into multipoles of the coupled rotational and translational angular variables. The Hamiltonian and the INS transition probabilities are evaluated analytically. The method affords a fast and computationally inexpensive way to simulate the inelastic neutron scattering spectrum of molecular hydrogen confined in fullerene cages...
October 13, 2016: Physical Chemistry Chemical Physics: PCCP
Boris L Tumanskii, Denis S Sabirov, Yury I Lyakhovetsky
The phosphonylation of C60 with HP(O)(OAlk)2 and Mn(OAc)3·2H2O has been considered to occur via a free radical (FR) path involving intermediate radicals ˙P(O)(OAlk)2. The present study provides evidence in support of another mechanism for the reactions, oxidative-ion-transfer (OIT). The mechanism involves the change of an acetate group in Mn(OAc)3 for the phosphonate group and oxidation of C60 by the Mn(OAc)2P(O)(OAlk)2 formed to a pair: (C60˙(+), Mn(OAc)2P(O)(OAlk)2˙(-)) followed by the transfer of the phosphonate anion to give the monophposphonylfullerenyl radical...
September 28, 2016: Dalton Transactions: An International Journal of Inorganic Chemistry
Virginia Cuesta, Maxence Urbani, Pilar de la Cruz, Lorena Welte, Jean-François Nierengarten, Fernando Langa
A single isomer of a pyrazolinofullerene bis-adduct was prepared by tether-directed remote functionalization. Specifically, a macrocyclization reaction between C60 and a bis-hydrazone reagent has been carried out to generate a regioisomerically pure fullerene bis-adduct which presents a lower LUMO than pristine C60.
October 6, 2016: Chemical Communications: Chem Comm
Pin Chia Hsu, Damien Jefferies, Syma Khalid
Carbon fullerenes are emerging as promising components of devices for various biomedical applications, from the transportation of nanosized drugs, to the extraction of harmful oxidants and radicals. It has been proposed that fullerenes could also be used as antibacterial agents, given the realization that they can be used to kill pathogenic Gram-negative bacteria. To explore this at the molecular level, we have performed a series of coarse-grained (CG) molecular dynamics (MD) simulations with the Martini force field, to study how pristine C60 fullerenes interact with bacterial membranes...
October 7, 2016: Journal of Physical Chemistry. B
Pallabi Sutradhar, Vikas Chauhan, Shiv N Khanna, Jayasimha Atulasimha
It has recently been possible to synthesize ordered assemblies composed of magnetic superatomic clusters Ni9Te6(PEt3)8 separated by C60 and study their magnetic behavior. We have carried out theoretical studies on model systems consisting of magnetic superatoms separated by non-magnetic species to examine the evolution in magnetic response as the nature of the magnetic superatom (directions of spin quantization), the strength of isotropic and anisotropic interactions, the magnetic anisotropy energy, and the size of the assembly are varied...
September 28, 2016: Physical Chemistry Chemical Physics: PCCP
Rui-Ning Wang, Guo-Yi Dong, Shu-Fang Wang, Guang-Sheng Fu, Jiang-Long Wang
This study is built on density functional calculations in combination with the non-equilibrium Green's function, and we probe the thermoelectric transport mechanisms through C60 molecules anchored to Al nano-electrodes in three different ways, such as, the planar, pyramidal, and asymmetric surfaces. When the electrode is switched from the planar and pyramidal surfaces, the electrical conductance (σ) and electron's thermal conductance (κel) decrease almost two orders of magnitude due to the reduction of the molecule-electrode contact coupling, whereas the Seebeck coefficients (S) are reduced by ∼55%...
October 12, 2016: Physical Chemistry Chemical Physics: PCCP
Shengju Zhou, Yongqiang Feng, Mengjun Chen, Qian Li, Baoyong Liu, Jiamei Cao, Xiaofeng Sun, Hongguang Li, Jingcheng Hao
We report for the first time the synthesis of a covalently-linked fullerene C60-Dawson POM hybrid, which can form onionlike structures with rich magnetic, electrochemical and photodynamic properties.
October 6, 2016: Chemical Communications: Chem Comm
Toshiro Hirai, Yasuo Yoshioka, Asako Udaka, Eiichiro Uemura, Tomoyuki Ohe, Hisae Aoshima, Jian-Qing Gao, Ken Kokubo, Takumi Oshima, Kazuya Nagano, Kazuma Higashisaka, Tadahiko Mashino, Yasuo Tsutsumi
The therapeutic effects of fullerene derivatives on many models of inflammatory disease have been demonstrated. The anti-inflammatory mechanisms of these nanoparticles remain to be elucidated, though their beneficial roles in allergy and autoimmune diseases suggest their suppressive potential in acquired immunity. Here, we evaluated the effects of C60 pyrrolidine tris-acid (C60-P) and polyhydroxylated fullerene (C60(OH)36) on the acquired immune response in vitro and in vivo. In vitro, both C60 derivatives had dose-dependent suppressive effects on T cell receptor-mediated activation of T cells and antibody production by B cells under anti-CD40/IL-4 stimulation, similar to the actions of the antioxidant N-acetylcysteine...
December 2016: Nanoscale Research Letters
Wei-Cheng Su, Chih-Chien Lee, Ya-Ze Li, Shun-Wei Liu
We demonstrated that the open-circuit voltage (VOC) of rubrene/C60 organic photovoltaic (OPV) devices can be substantially improved by changing the rubrene thickness. A shoulder exhibited in a range of 500-550 nm was observed. This result indicated that the singlet excitons of rubrene were increased when the thickness of the rubrene layer was increased. Capacitance-voltage measurements were conducted for estimating the built-in potential of the devices. The calculated VOC was higher than that of the experiment, thus indicating that energetic losses occurred in the devices...
October 3, 2016: ACS Applied Materials & Interfaces
Shuhuai Li, Xuejin Wu, Chunhua Liu, Guihao Yin, Jinhui Luo, Zhi Xu
In this study, an electrogenerated chemiluminescence (ECL) sensing platform for carbofuran detection was constructed based on ECL energy transfer (ECRET) and carbon dot (C-dot)-tagged aptamers as the recognition element. Fullerene (C60)-loaded gold nanoparticles (C60-Au) were used as the energy donor, modified on a glassy carbon electrode. C-dot-tagged DNA aptamers were used as the receptor, and ECRET then occurred between C60-Au and C-dots. After accepting the energy, the C-dots acted as a signal indicator and showed decreased signal intensity in the presence of targets, which competitively bound to DNA aptamers and blocked energy transfer...
October 19, 2016: Analytica Chimica Acta
Vishnu Sukumaran Nair, Rahul Dev Mukhopadhyay, Akinori Saeki, Shu Seki, Ayyappanpillai Ajayaghosh
Nonequilibrium self-assembly of molecules holds a huge prospect as a tool for obtaining new-generation materials for future applications. Crystallization of neutral molecules within a supramolecular gel matrix is one example in which two nonequilibrium processes occur orthogonal to each other. On the other hand, electronically interacting donor-acceptor two-component systems are expected to form phase-miscible hybrid systems. Contrary to the expectation, we report the behavior of a π-gel, derived from oligo(p-phenylenevinylene), OPVA, as a scaffold for the phase separation and crystallization of fullerene (C60) to supramolecular rods with increased transient photoconductivity (φƩμmax = 2...
September 2016: Science Advances
Andrea Carboni, Rick Helmus, Erik Emke, Nico van den Brink, John R Parsons, Karsten Kalbitz, Pim de Voogt
Fullerenes are carbon based nanoparticles that may enter the environment as a consequence of both natural processes and human activities. Although little is known about the presence of these chemicals in the environment, recent studies suggested that soil may act as a sink. The aim of the present work was to investigate the presence of fullerenes in soils collected in The Netherlands. Samples (n = 91) were taken from 6 locations and analyzed using a new developed LC-QTOF-MS method. The locations included highly trafficked and industrialized as well as urban and natural areas...
September 20, 2016: Environmental Pollution
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