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Alan R Baggio, Daniel F S Machado, Valter H Carvalho-Silva, Leonardo G Paterno, Heibbe Cristhian B de Oliveira
In the present contribution, we develop an adapted theoretical approach based on DFT calculations (B3LYP functional) and solution of the nuclear Schrödinger equation by using the Discrete Variable Representation method to model the interaction of ammonia with metallo-phthalocyanines (MPcs, where M = Fe(2+), Co(2+), Ni(2+), Cu(2+) or Zn(2+)). This approach is intended to be a general protocol for the rational design of chemical sensors. The as-obtained binding energy curves, obtained from ab initio points, permitted us to calculate rovibrational energies and spectroscopic constants, as well as to establish the relative population of rovibrational states in different types of MPc-NH3 thermodynamic systems...
May 3, 2017: Physical Chemistry Chemical Physics: PCCP
Xing Zhang, Zishan Wu, Xiao Zhang, Liewu Li, Yanyan Li, Haomin Xu, Xiaoxiao Li, Xiaolu Yu, Zisheng Zhang, Yongye Liang, Hailiang Wang
Electrochemical reduction of carbon dioxide with renewable energy is a sustainable way of producing carbon-neutral fuels. However, developing active, selective and stable electrocatalysts is challenging and entails material structure design and tailoring across a range of length scales. Here we report a cobalt-phthalocyanine-based high-performance carbon dioxide reduction electrocatalyst material developed with a combined nanoscale and molecular approach. On the nanoscale, cobalt phthalocyanine (CoPc) molecules are uniformly anchored on carbon nanotubes to afford substantially increased current density, improved selectivity for carbon monoxide, and enhanced durability...
March 8, 2017: Nature Communications
Aneliia Wäckerlin, Shadi Fatayer, Thomas Nijs, Sylwia Nowakowska, S Fatemeh Mousavi, Olha Popova, Aisha Ahsan, Thomas A Jung, Christian Wäckerlin
We show that highly ordered two-dimensional (2D) chessboard arrays consisting of a periodic arrangement of two different molecules can be obtained by self-assembly of unsubstituted metal-phthalocyanines (metal-Pcs) on a suitable substrate serving as the template. Specifically, CuPc + MnPc and CuPc + CoPc mixtures sort into highly ordered Cu/Mn and Cu/Co chessboard arrays on the square p(10 × 10) reconstruction of bismuth on Cu(100). Such created bimolecular chessboard assemblies emerge from the site-specific interactions between the central transition-metal ions and the periodically reconstructed substrate...
March 8, 2017: Nano Letters
Ian J Nelligan, Jacob Shabani, Stephanie Taché, Gulnaz Mohamoud, Megan Mahoney
BACKGROUND AND OBJECTIVES: Family medicine postgraduate programmes in Kenya are examining the benefits of Community-Oriented Primary Care (COPC) curriculum, as a method to train residents in population-based approaches to health care delivery. Whilst COPC is an established part of family medicine training in the United States, little is known about its application in Kenya. We sought to conduct a qualitative study to explore the development and implementation of COPC curriculum in the first two family medicine postgraduate programmes in Kenya...
December 2, 2016: African Journal of Primary Health Care & Family Medicine
Patricia Pérez-Palacios, Elizabeth Agostini, Sabrina G Ibáñez, Melina A Talano, Ignacio D Rodríguez-Llorente, Miguel A Caviedes, Eloísa Pajuelo
The aim of this work was to develop a biotechnological tool to hyperaccumulate high copper (Cu) concentrations from wastewaters. Transgenic tobacco hairy roots were obtained by expressing, either the wild-type version of the gene copC from Pseudomonas fluorescens in the cytoplasm of plant cells (CuHR), or a modified version targeted to the vacuole (CuHR-V). Control hairy roots transformed with the empty vector (HR) were also generated. The roots were incubated in the presence of solutions containing Cu (from 1 to 50 mM)...
January 31, 2017: Environmental Technology
Zhen Song, Wen Yuan, Ruitao Zhu, Song Wang, Caifeng Zhang, Binsheng Yang
Curcumin is a widely studied polyphenolic compound which has a variety of biological activity as anti-inflammatory and antitumor drugs. Recent research reported that copper chaperone binding with small molecular may relate to the treatment of cancer. In this work, the interaction between curcumin and CopC has been investigated in detail by means of UV-vis absorption, FTIR, CD, fluorescence spectroscopic and molecular docking methods The results showed that the CopC conformation was altered by curcumin with reduction of β-sheet and increase of random coil...
March 2017: International Journal of Biological Macromolecules
Ahmed Ziani, Tatsuya Shinagawa, Liga Stegenburga, Kazuhiro Takanabe
The decoration of (photo)electrodes for efficient photoresponse requires the use of electrocatalysts with good dispersion and high transparency for efficient light absorption by the photoelectrode. As a result of the ease of thermal evaporation and particulate self-assembly growth, the phthalocyanine molecular species can be uniformly deposited layer-by-layer on the surface of substrates. This structure can be used as a template to achieve a tunable amount of catalysts, high dispersion of the nanoparticles, and transparency of the catalysts...
November 30, 2016: ACS Applied Materials & Interfaces
Yu Wang, Xiao Zheng, Jinlong Yang
Transition metal phthalocyanine molecules adsorbed on a metal substrate exhibit rich spin-related phenomena such as magnetic anisotropy, spin excitation, and Kondo effect. In this work, we investigate theoretically few-layer cobalt phthalocyanine (CoPc) molecular assembly stacking on Pb(111) surface with the use of a combined density functional theory (DFT) and hierarchical equations of motion (HEOM) approach. Calculation results indicate that the local spin properties of CoPc/Pb(111) composites depend critically on the number of adsorption layers...
October 21, 2016: Journal of Chemical Physics
Sebastián Miranda-Rojas, Paulina Sierra-Rosales, Alvaro Muñoz-Castro, Ramiro Arratia-Pérez, José Heráclito Zagal, Fernando Mendizábal
The need of deeper insights regarding the inner working of catalysts represents a current challenge in the search of new ways to tune their activities towards new chemical transformations. Within this field, metallophthalocyanines-based (MPc) electrocatalysis has gained tremendous attention due to their versatility, low cost, great stability and excellent turn-over properties. In this concern, here we present a quantum chemical study of the formation of supramolecular complexes based on the adsorption of MPcs on gold substrates, and the effect of the substrate on their electrocatalytic properties...
October 17, 2016: Physical Chemistry Chemical Physics: PCCP
C Barraud, K Bouzehouane, C Deranlot, D J Kim, R Rakshit, S Shi, J Arabski, M Bowen, E Beaurepaire, S Boukari, F Petroff, P Seneor, R Mattana
Molecular spintronics is an effervescent field of research, which aims at combining spin physics and molecular nano-objects. In this article, we show that phthalocyanine molecules integrated in magnetic tunnel junctions (MTJs) can lead to magnetoresistance effects of different origins. We have investigated cobalt and manganese phthalocyanine molecule based magnetic tunnel junctions. CoPc MTJs exhibit both tunneling magnetoresistance (TMR) and tunneling anisotropic magnetoresistance (TAMR) effects of similar magnitude...
October 4, 2016: Dalton Transactions: An International Journal of Inorganic Chemistry
William Maixner, Roger B Fillingim, David A Williams, Shad B Smith, Gary D Slade
UNLABELLED: There is increasing recognition that many if not most common chronic pain conditions are heterogeneous with a high degree of overlap or coprevalence of other common pain conditions along with influences from biopsychosocial factors. At present, very little attention is given to the high degree of overlap of many common pain conditions when recruiting for clinical trials. As such, many if not most patients enrolled into clinical studies are not representative of most chronic pain patients...
September 2016: Journal of Pain: Official Journal of the American Pain Society
Zhen Song, Jinlong Dong, Wen Yuan, Caifeng Zhang, Yuehong Ren, Binsheng Yang
In this work, the mutant A85M of CopC was obtained. The stability of mutant A85M of CopC and the binding properties of metal ions were clarified through various spectroscopic techniques. The binding capacity of A85M to metal ions was measured by fluorescence spectroscopy and UV differential absorbance. The results suggested that Cu(2+) can bind with A85M in 1:1 form, and the constant of A85M was nearly the same as that of CopC. Ag(+) can occupy the Cu(+) binding site located at C-terminal, and the binding constant was (2...
August 2016: Journal of Photochemistry and Photobiology. B, Biology
Emilia Annese, Carlos E ViolBarbosa, Giorgio Rossi, Jun Fujii
We investigated the growth and electronic properties of Co-phthalocyanine (CoPc) molecule deposited on iron film with different structures (pseudomorph-fcc and bcc) and on iron nanowires by scanning tunnelling microscopy and X-ray absorption spectroscopy (XAS). CoPc molecules self-assemble in a two-dimensional (2D) arrangement with the molecular plane parallel to the iron surfaces, and the local order is lost after the first layer. The molecule-ferromagnet interaction causes the broadening of Co and N unoccupied molecular states as well as different electronic distribution of N states as a function of the atomic structure of iron surface...
May 31, 2016: Langmuir: the ACS Journal of Surfaces and Colloids
Jung Hwa Lee, Yoshito Kishi
One-pot ketone synthesis has been developed with in situ activation of alkyl halides to alkylzinc halides in the presence of thioesters and Pd-catalyst. The new method provides us with a reliable option for a coupling at a late stage in a convergent synthesis of complex molecules, with use of a near 1:1 molar ratio of coupling partners. First, two facile, orthogonal methods have been developed for preparation of alkylzinc halides: (1) direct insertion of zinc dust to 1°- and 2°-alkyl halides in the presence of LiI in DMI and (2) early transition-metal assisted activation of alkyl halides via a single electron transfer (SET) process...
June 8, 2016: Journal of the American Chemical Society
Laise Nayra Dos Santos Pereira, Iranaldo Santos da Silva, Thaylan Pinheiro Araújo, Auro Atsushi Tanaka, Lúcio Angnes
Batch injection analysis (BIA) with amperometric detection, using a pyrolytic graphite electrode modified with cobalt phthalocyanine (PG/CoPc), was employed for determination of α-lipoic acid (ALA) in pharmaceutical product and in synthetic urine samples. The proposed BIA method is based on the application of a potential of +0.9V vs. Ag/AgCl, KCl sat, enabling quantification of ALA over a concentration range from 1.3×10(-6) to 1.0×10(-4)molL(-1), with a detection limit of 1.5×10(-8)molL(-1). A sampling rate of 180 injections per hour was attained and measurements of the reproducibility of successive injections (100µmolL(-1) ALA on the same electrode) showed a RSD of 2...
July 1, 2016: Talanta
Kan Takahashi, Mamoru Satoh, Yuji Takahashi, Takuya Osaki, Takahito Nasu, Makiko Tamada, Hitoshi Okabayashi, Motoyuki Nakamura, Yoshihiro Morino
CAVD (calcific aortic valve disease) is the defining feature of AS (aortic stenosis). The present study aimed to determine whether expression of ossification-related miRNAs is related to differentiation intro COPCs (circulating osteogenic progenitor cells) in patients with CAVD. The present study included 46 patients with AS and 46 controls. Twenty-nine patients underwent surgical AVR (aortic valve replacement) and 17 underwent TAVI (transcatheter aortic valve implantation). The number of COPCs was higher in the AS group than in the controls (P<0...
July 1, 2016: Clinical Science (1979-)
Xinxin Li, Yonggen Zhang, Peiqiang Yu
The primary objective of this study was to develop a model to predict Cornell Net Carbohydrate Protein System (CNCPS) protein degradation and digestion based on protein molecular structure changes induced by bio-energy processing in different types of co-products (CoPR, CoPC, CoPS = co-products from bioprocessing of rapeseed, canola seed, and soybean, respectively). The results showed that the inherent structure changes induced by the processing had a close relationship with CNCPS predicted protein degradable, undegradable, and digestible contents...
May 25, 2016: Journal of Agricultural and Food Chemistry
Marco Caputo, Mirko Panighel, Simone Lisi, Lama Khalil, Giovanni Di Santo, Evangelos Papalazarou, Andrzej Hruban, Marcin Konczykowski, Lia Krusin-Elbaum, Ziya S Aliev, Mahammad B Babanly, Mikhail M Otrokov, Antonio Politano, Evgueni V Chulkov, Andrés Arnau, Vera Marinova, Pranab K Das, Jun Fujii, Ivana Vobornik, Luca Perfetti, Aitor Mugarza, Andrea Goldoni, Marino Marsi
Topological insulators are a promising class of materials for applications in the field of spintronics. New perspectives in this field can arise from interfacing metal-organic molecules with the topological insulator spin-momentum locked surface states, which can be perturbed enhancing or suppressing spintronics-relevant properties such as spin coherence. Here we show results from an angle-resolved photemission spectroscopy (ARPES) and scanning tunnelling microscopy (STM) study of the prototypical cobalt phthalocyanine (CoPc)/Bi2Se3 interface...
June 8, 2016: Nano Letters
Thomas J Lawton, Grace E Kenney, Joseph D Hurley, Amy C Rosenzweig
The CopC proteins are periplasmic copper binding proteins believed to play a role in bacterial copper homeostasis. Previous studies have focused on CopCs that are part of seven-protein Cop or Pco systems involved in copper resistance. These canonical CopCs contain distinct Cu(I) and Cu(II) binding sites. Mounting evidence suggests that CopCs are more widely distributed, often present only with the CopD inner membrane protein, frequently as a fusion protein, and that the CopC and CopD proteins together function in the uptake of copper to the cytoplasm...
April 19, 2016: Biochemistry
Julian G West, David Huang, Erik J Sorensen
The dehydrogenation of unactivated alkanes is an important transformation both in industrial and biological systems. Recent efforts towards this reaction have revolved around high temperature, organometallic C-H activation by noble metal catalysts that produce alkenes and hydrogen gas as the sole products. Conversely, natural desaturase systems proceed through stepwise hydrogen atom transfer at physiological temperature; however, these transformations require a terminal oxidant. Here we show combining tetra-n-butylammonium decatungstate (TBADT) and cobaloxime pyridine chloride (COPC) can catalytically dehydrogenate unactivated alkanes and alcohols under near-UV irradiation at room temperature with hydrogen as the sole by-product...
2015: Nature Communications
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