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Hui Bai, Bing Bai, Lin Zhang, Wei Huang, Yue-Wen Mu, Hua-Jin Zhai, Si-Dian Li
The recent discovery of borospherene B40 marks the onset of a new kind of boron-based nanostructures akin to the C60 buckyball, offering opportunities to explore materials applications of nanoboron. Here we report on the feasibility of Li-decorated B40 for hydrogen storage using the DFT calculations. The B40 cluster has an overall shape of cube-like cage with six hexagonal and heptagonal holes and eight close-packing B6 triangles. Our computational data show that Lim&B40(1-3) complexes bound up to three H2 molecules per Li site with an adsorption energy (AE) of 0...
October 18, 2016: Scientific Reports
David Sean Boucher, Jason S Howell
Empirical data indicates that several good solvents for C60 and [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) have substantial polar and hydrogen-bonding components, which are not intrinsic to the structure of the molecules themselves. Functional solubility parameter (FSP) and convex solubility parameter (CSP) computations are performed on C60 and PCBM using solubility data available in the literature. The CSP and FSP results are compared to previously reported Hansen solubility parameters (HSPs) and to the parameters calculated using additive functional group contribution methods...
October 17, 2016: Journal of Physical Chemistry. B
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
Ran Tao, Cheng-Zhang Wang, Jian-Zhong Ye, Hao Zhou, Hong-Xia Chen, Chang-Wei Zhang
BACKGROUND: Polyprenol is an important lipid with many bioactive effects. The study on differences in bioactive effects of polyprenol derivatives having different isoprene units are seldom reported and it is helpful to find out which type of polyprenol derivatives are effective for treating A549/HepG2 cells and E. coli /S. aureus. METHODS: All tested polyprenol derivatives were measured with inhibition halos by Oxford cup assays. MIC values were assessed by the broth dilution method...
October 10, 2016: Lipids in Health and Disease
David Leonardo Gonzalez Arellano, Hyunbok Lee, Ethan B Secor, Edmund K Burnett, Mark C Hersam, James J Watkins, Alejandro L Briseno
We demonstrate conductive templating interlayers of graphene ink, integrating the electronic and chemical properties of graphene in a solution-based process relevant for scalable manufacturing. Thin films of graphene ink are coated onto ITO; following thermal annealing, to form a percolating network used as interlayer. We employ a benchmark n-type semiconductor, C60, to study the interface of the active layer/interlayer. On bare ITO, C60 molecules form films of homogenously distributed grains; with a graphene interlayer, a preferential orientation of C60 molecules is observed in the individual graphene plates...
October 10, 2016: ACS Applied Materials & Interfaces
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
Chengdu Sun, Liming Wang, Dan Gao, Yuanming Pan, Yuliang Zhao, Chunying Chen, Mingzhou Guo
C60(OH)22 has been reported to suppress human cancer by inhibiting angiogenesis. However, its mechanism of action remains unclear. To explore the role and mechanism of C60(OH)22 in human pancreatic cancer, siRNA knockdown, immunofluorescence and a matrigel plug mouse model were employed. The results demonstrated that C60(OH)22 suppresses endothelial cell invasion and tube formation in vitro. C60(OH)22 suppresses angiogenesis in human umbilical vein endothelial cell (HUVEC) xenograft mice. The enzymatic activities of MMP2 and MMP9, as well as the expression levels of HDAC1, HDAC2, HIF-1α and VEGF, were inhibited by C60(OH)22...
September 15, 2016: Nanoscale
Mohamed A Mezour, Rachelle M Choueiri, Olena Lukoyanova, R Bruce Lennox, Dmitrii F Perepichka
The adsorption of C60-malonic derivatives C61(CO2H)2 and C66(CO2H)12 on Au(111) and a pentafluorobenzenethiol-modified Au substrate (PFBT@Au) has been investigated using scanning tunneling microscopy (STM) at a liquid-solid interface. Monofunctionalized C61(CO2H)2 forms a hexagonal close-packed overlayer on Au(111) and individual aligned dimers on PFBT@Au(111). The difference is attributed to the nature of the substrateC61(CO2H)2 interaction (isotropic π-Au bonding vs. anisotropic PFBTCOOH interactions). Surprisingly, in both cases, the directionality of the COOHCOOH motif is compromised in favor of synergistic van der Waals/H bonding interactions...
September 29, 2016: Nanoscale
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
Lijuan Yin, Huaxi Zhou, Lushi Lian, Shuwen Yan, Weihua Song
Buckminsterfullerenes (C60) are widely used nanomaterials that are present in surface water. The combination of C60 and humic acid (HA) generates reactive oxygen species (ROS) under solar irradiation, but this process is not well understood. Thus, the present study focused on the photochemical formation of singlet oxygen (1O2), hydroxyl radical (HO•)-like species, superoxide radicals (O2•-), hydrogen peroxide (H2O2), and triplet excited states (3C60*/3HA*) in solutions containing both C60 and HA. The quantum yield coefficients of excited triplet states (ƒTMP) and apparent quantum yields of ROS were measured and compared to the calculated values, which were based on the conservative mixing model...
October 6, 2016: Environmental Science & Technology
Samuel Lampart, Loïc M Roch, Amit K Dutta, Yujia Wang, Rangana Warshamanage, Aaron D Finke, Anthony Linden, Kim K Baldridge, Jay S Siegel
Pentaindenocorannulene (C50 H20  , 1), a deep bowl polynuclear aromatic hydrocarbon, accepts 4 electrons, crystallizes in columnar bowl-in-bowl assemblies and forms a nested C60 @12 complex. Spectra, structures and computations are presented.
October 6, 2016: Angewandte Chemie
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
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