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Chemical Science

For findings of exceptional significance from across the chemical sciences
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Audrey Beillard, Thomas-Xavier Métro, Xavier Bantreil, Jean Martinez and Frédéric Lamaty
Chem. Sci., 2016, Advance Article
DOI: 10.1039/C6SC03182J, Edge Article
Ball-milling of heterogeneous metallic copper, O2 and imidazolium salts enables the highly efficient production of Cu–NHC complexes.
Seoin Back, Juhyung Lim, Na-Young Kim, Yong-Hyun Kim and Yousung Jung
Chem. Sci., 2016, Advance Article
DOI: 10.1039/C6SC03911A, Edge Article
We propose the great potential of single atom catalysts (SACs) for CO2 electroreduction with high activity and selectivity predictions over a competitive H2 evolution reaction. We find the lack of an atomic ensemble for adsorbate binding and unique electronic structure of the single atom catalysts play an important role.
Debanjan Dhar, Gereon M. Yee, Todd F. Markle, James M. Mayer and William B. Tolman
Chem. Sci., 2016, Advance Article
DOI: 10.1039/C6SC03039D, Edge Article
Kinetic studies of the reactions of two previously characterized copper(III)-hydroxide complexes with a series of para substituted phenols (XArOH where X = NMe2, OMe, Me, H, Cl, NO2, or CF3) indicate competition between concerted CPET and sequential PT/ET pathways.
Irene R. Márquez, Noelia Fuentes, Carlos M. Cruz, Virginia Puente-Muñoz, Lia Sotorrios, M. Luisa Marcos, Duane Choquesillo-Lazarte, Blanca Biel, Luis Crovetto, Enrique Gómez-Bengoa, M. Teresa González, Ruben Martin, Juan M. Cuerva and Araceli G. Campaña
Chem. Sci., 2016, Advance Article
DOI: 10.1039/C6SC02895K, Edge Article
Straightforward path to curved graphene molecules: distorted polycyclic aromatic hydrocarbons including heptagon moieties are obtained from simple precursors.
Xin Shang, Xi Song, Carly Faller, Rui Lai, Hui Li, Ronald Cerny, Wei Niu and Jiantao Guo
Chem. Sci., 2016, Accepted Manuscript
DOI: 10.1039/C6SC03635J, Edge Article
We developed a new fluorogenic bioorthogonal reaction that is based on the inverse electron-demand Diels–Alder reaction between styrene (an unstrained alkene) and a simple tetrazine. The reaction forms a new...
Chem. Sci., 2016, Accepted Manuscript
DOI: 10.1039/C6SC03856E, Edge Article
Hydropersulfide (R-SSH) is an important class of reactive sulfur species (RSS) involved in a variety of physiological processes in mammals. A fluorescent probe capable of real-time detection of hydropersulfide level...
Alice Pyne, Marc-Philipp Pfeil, Isabel Bennett, Jascindra Ravi, Patrizia Iavicoli, Baptiste Lamarre, Anita Roethke, Santanu Ray, Haibo Jiang, Angelo Bella, Bernd Reisinger, Daniel Yin, Ben Little, Juan Munoz-Garcia, Eleonora Cerasoli, Peter Judge, Nilofar Faruqui, Luigi Calzolai, Andre Henrion, Glenn Martyna, Chris Grovenor, Jason Crain, Bart Hogenboom, Anthony Watts and Maxim Ryadnov
Chem. Sci., 2016, Accepted Manuscript
DOI: 10.1039/C6SC02925F, Edge Article
The spread of bacterial resistance to traditional antibiotics continues to stimulate the search for alternative antimicrobial strategies. All forms of life, from bacteria to humans, are postulated to rely on...
Chem. Sci., 2016, Accepted Manuscript
DOI: 10.1039/C6SC03793C, Edge Article
Deep-blue emitters that can harvest both singlet and triplet excited states to give high electron-to-photon conversion efficiencies, are highly desired for applications in full-color displays and white lighting devices based...
J. Patrick Zobel, Juan J. Nogueira and Leticia Gonzalez
Chem. Sci., 2016, Accepted Manuscript
DOI: 10.1039/C6SC03759C, Edge Article
Multi-configurational second order perturbation theory (CASPT2) has become a very popular method for describing excited-state properties since its development in 1990. To correct for systematic errors found in the calculation...
Gerard Dean O'Connor, Bun Chan, Julian A Sanelli, Katie Cergol, Viktoras Dryza, Richard James Payne, Evan Bieske, Leo Radom and Timothy W Schmidt
Chem. Sci., 2016, Accepted Manuscript
DOI: 10.1039/C6SC03787A, Edge Article
We apply a combination of state-of-the-art experimental and quantum-chemical methods to elucidate the electronic and chemical energetics of hydrogen adduction to a model open-shell graphene fragment. The lowest-energy adduct, 1H-phenalene,...
Chem. Sci., 2016, Accepted Manuscript
DOI: 10.1039/C6SC03496A, Edge Article
A cis-acting enoyl reductase (ER) catalytic domain was isolated from a fungal highly reducing iterative polyketide synthase (HR-iPKS) for the first time and studied in vitro. The ER from the...
Ming Shang, qian shao, Shang-Zheng Sun, Yanqiao Chen, Hui Xu, hui-xiong dai and Jin-Quan Yu
Chem. Sci., 2016, Accepted Manuscript
DOI: 10.1039/C6SC03383K, Edge Article
The use of a monodentate weakly coordinating directing group for copper mediated ortho-hydroxylation and amination reactions allows for the identification of an external oxazoline ligand as a promoter.
Mikhail Agrachev, Sabrina Antonello, Tiziano Dainese, José A. Gascón, Fangfang Pan, Kari Rissanen, Marco Ruzzi, Alfonso Venzo, Alfonso Zoleo and Flavio Maran
Chem. Sci., 2016, Advance Article
DOI: 10.1039/C6SC03691K, Edge Article
We prepared four structurally related paramagnetic Au25(SR)018 clusters. 1H ENDOR and NMR signals could be successfully related to the types of ligand and the distance of protons from the central gold core. It is shown that the unpaired electron can be used as a very precise probe of the structure of the interface between metal core and capping ligands.
Chem. Sci., 2016, Advance Article
DOI: 10.1039/C6SC03471C, Edge Article
Reaction of 1,1-disubstituted cyclopropanes with hypervalent iodines in the presence of AgBF4 leads to 1,3-difluorination and 1,3-oxyfluorination products.
H. Qian, C. Y. Tay, M. I. Setyawati, S. L. Chia, D. S. Lee and D. T. Leong
Chem. Sci., 2016, Advance Article
DOI: 10.1039/C6SC01829G, Edge Article
A DNA nanostructure bearing a “Shuriken” shape is designed to deliver, protect and activate microRNA-145 functionality in human colorectal cancer cells. This novel DNA nanostructure enabled therapeutic platform greatly suppresses cancer cell proliferation and tumor growth.
Chem. Sci., 2016, Accepted Manuscript
DOI: 10.1039/C6SC03669D, Edge Article
For decades, the planarity of the amide functionality has garnered sustained interest in organic chemistry, enticing chemists to deform its usually characteristic high-fidelity plane. Apart from the construction of amides...
Chem. Sci., 2016, Accepted Manuscript
DOI: 10.1039/C6SC03699F, Edge Article
Au(III)-aryl species have been unequivocally identified as reactive intermediates in oxidant-free C-O and C-N cross coupling catalysis. The crystal structure of cyclometalated neutral and cationic Au(III) species are described and...
Chem. Sci., 2016, Advance Article
DOI: 10.1039/C6SC02587K, Edge Article
The diastereoselective coupling of O-substituted arylhydroxamates and cyclopropenes mediated by Rh(III) catalysis was successfully developed.
Chem. Sci., 2016, Advance Article
DOI: 10.1039/C6SC03048C, Edge Article
A sequestration-assisted molecular beacon strategy was proposed for highly specific discrimination and detection of single-nucleotide mutations at low abundance.
Chem. Sci., 2016, Advance Article
DOI: 10.1039/C6SC02640K, Edge Article
The presence of a bulky peripheral wedge destabilizes the homo-assembly of an amide functionalized acceptor monomer and thereby enables alternating supramolecular copolymerization with an amide appended donor monomer via the synergistic effect of H-bonding and the charge-transfer interaction.
Hannes P. L. Gemoets, Indrek Kalvet, Alexander V. Nyuchev, Nico Erdmann, Volker Hessel, Franziska Schoenebeck and Timothy Noël
Chem. Sci., 2016, Advance Article
DOI: 10.1039/C6SC02595A, Edge Article
A mild and selective C–H arylation strategy for indoles, benzofurans and benzothiophenes is described.
Isaac Alcón, Daniel Reta, Iberio de P. R. Moreira and Stefan T. Bromley
Chem. Sci., 2016, Advance Article
DOI: 10.1039/C6SC01412G, Edge Article
Controlling spin localization, structure, electronic energy levels and magnetic interactions in a flexible open-shell 2D organic framework by external mechanical strain.
Hankum Park, Jaeyoung Ha, Ja Young Koo, Jongmin Park and Seung Bum Park
Chem. Sci., 2016, Accepted Manuscript
DOI: 10.1039/C6SC03238A, Edge Article
Target engagement is a prerequisite for the therapeutic effects of bioactive small molecules, and unbiased identification of their target proteins can facilitate drug discovery and chemical biology research. Structural modifications...
Lauren Grant, Balazs Pinter, Takashi Kurogi, Maria E Carroll, Gang Wu, Brian Manor, Patrick Carroll and Daniel J Mindiola
Chem. Sci., 2016, Accepted Manuscript
DOI: 10.1039/C6SC03422E, Edge Article
In this contribution we present reactivity studies of a rare example of a titanium salt, in the form of [mu2-K(OEt2)]2[(PN)2Ti≡N]2 (1) (PN− = (N-(2-(diisopropylphosphino)-4-methylphenyl)-2,4,6-trimethylanilide) to produce a series of imide...
Mario Ruben, Eufemio Moreno Pineda, Yanhua Lan, olaf fuhr and Wolfgang Wernsdorfer
Chem. Sci., 2016, Accepted Manuscript
DOI: 10.1039/C6SC03184F, Edge Article
Carbamate formation in green-plants through RuBisCO enzyme continuously plays a pivotal role in conversion of CO2 from atmosphere in biomass. With this in mind the carbamate formation from CO2 by...

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29 citations
Direct splitting of pure water into H2 and O2 in a stoichiometric molar ratio of 2 : 1 by conjugated polymers via a 4-electron pathway was established for the first time, as demonstrated here using a g-C3N4 polymer and redox co-catalysts of Pt and Co species.
DOI: 10.1039/C5SC04572J
Published: 27 Jan 2016
127 citations
A reversible photo-induced instability has been found in mixed-halide photovoltaic perovskites that limits the open circuit voltage in solar cells.
DOI: 10.1039/C4SC03141E
Published: 04 Nov 2014
55 citations
The combination of quantum yield and luminescence quenching measurements provides a method to rapidly characterize the occurrence of chain processes in a variety of photoredox reactions.
DOI: 10.1039/C5SC02185E
Published: 07 Jul 2015

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