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A Phosphine‐Coordinated Boron‐Centered Gomberg‐Type Radical

27-Jun-2015 | Amos J. Rosenthal, Marc Devillard, Karinne Miqueu, Ghenwa Bouhadir, Didier Bourissou, Angewandte Chemie International Edition, 2015

Abstract The P‐coordinated boryl radical [Ph2P(naphthyl)BMes]. (Mes=mesityl) was prepared by (electro)chemical reduction of the corresponding borenium salt or bromoborane. Electron paramagnetic resonance (EPR) analysis in solution and DFT calculations indicate large spin density on boron ...


DFT study of adenine‐uracil base pair damage by OH radical

26-Jun-2015 | Xiaofei Liao, Ling Diao, Li Kou, Zhonggao Li, Minjie Li, Wencong Lu, Journal of Physical Organic Chemistry, 2015

The hydrogen abstraction and addition reactions of OH radical with A·U base pair have been explored by using density functional theory (DFT) both in gas phase and in aqueous solution. Solvent effects were taken into consideration by using the polarized continuum model. All the reaction pathways ...


Effect of Metals in Biomimetic Dimetal Complexes on Affinity and Gas-Phase Protection of Phosphate Esters

26-Jun-2015 | Simon Svane; Thomas J. D. Jørgensen; Christine J. McKenzie; Frank Kjeldsen, Analytical Chemistry, 2015

Although the biomimetic dimetal complex [LGa2(OH)2(H2O)2]3+ [L = 2,6-bis((N,N′-bis(2-picolyl)amino)methyl)-4-tertbutylphenolate] provides efficient protection against phosphate loss in phosphopeptides upon collision-induced dissociation tandem mass spectrometry (CID MS/MS), the underlying ...


Incorporation of postconsumer polyurethane foam into a polymer/clay aerogel matrix

24-Jun-2015 | Rocco P. Viggiano, Edward E. Ball, Ronald E. Park, Karl W. Haider, David A. Schiraldi, Journal of Applied Polymer Science, 2015

ABSTRACT The feasibility of incorporating ground recycled polyurethane (PU) foam into clay/polymer aerogels was demonstrated, and a range of compositions were prepared and characterized to determine the effect of variation in the formulations on density and mechanical properties of the ...


Efficient and reproducible CH3NH3PbI3−x(SCN)x perovskite based planar solar cells

24-Jun-2015 | Yani Chen; Bobo Li; Wei Huang; Deqing Gao; Ziqi Liang, Chemical Communication, 2015

We report the addition of a small amount of Pb(SCN)2 into PbI2 in a two-step solution method. The resulting CH3NH3PbI3−x(SCN)x perovskite films present large crystal size and low defect density. Their planar solar cells exhibit a maximum power conversion efficiency of 11.07% with remarkably high ...


Aza-macrocyclic complexes of the Group 1 cations – synthesis, structures and density functional theory study

24-Jun-2015 | J M Dyke; W Levason; Mark E. Light; David Charles Pugh; Gillian Reid; Hanusha Bhakhoa; PROF. PONNADURAI RAMASAMI; Ly ..., Dalton Transactions, 2015

The Group 1 complexes, [M(Me6[18]aneN6)][BArF] (M = Li–Cs; Me6[18]aneN6 = 1,4,7,10,13,16-hexamethyl-1,4,7,10,13,16-hexaazacyclooctadecane; BArF = tetrakis{3,5-bis(trifluoromethyl)-phenyl}borate), are obtained in high yield by reaction of the macrocycle with M[BArF] in anhydrous CH2Cl2 solution, ...


Reliable but Timesaving: In Search of an Efficient Quantum-chemical Method for the Description of Functional Fullerenes

24-Jun-2015 | Reis, H.; Rasulev, B.; Papadopoulos, M.G.; Leszczynski, J., Current Topics in Medicinal Chemistry, 2015

Abstract: Fullerene and its derivatives are currently one of the most intensively investigated species in the area of nanomedicine and nanochemistry. Various unique properties of fullerenes are responsible for their wide range applications in industry, biology and medicine. A large pool of ...


Electrochemical method for wet removal of phosphine

22-Jun-2015 | Guangfei Qu, Jian Zhang, Yilu Lin, Junyan Li, Ping Ning, Yongtao Yu, Environmental Progress, 2015

The removal of phosphine (PH3) was studied with an electrochemical approach using a Ti/SnO2 anode. The effects of the current density, O2 content, gas flow rate, temperature, and type of electrolyte on the PH3 removal were investigated. The liquid phase reaction products were detected by ion ...


Development of an extrusion die with rollers for foaming polymers

22-Jun-2015 | Boris V. Kichatov, Alexey M. Korshunov, Polymer Engineering and Science, 2015

Ideas concerning the use of a flat slot die with rollers in the technology of extrusion foaming of polymers are developed. Based on the experimental study of low‐density polyethylene foaming with isobutane, dependences of the cell density and foam density on the polymer solution viscosity, gap ...


Standard Volumetric Properties of Tetra-N-ethylglycoluril (Bicaret) in Ordinary and Heavy Water at Temperatures from (278.15 to 318.15) K and Ambient Pressure

22-Jun-2015 | Evgeniy V. Ivanov; Elena Yu. Lebedeva; Vladimir K. Abrosimov, Journal of Chemical & Engineering Data, 2015

The densities of solutions of bicaret (2,4,6,8-tetraethyl-2,4,6,8-tatraazabicyclo[3.3.0]octane-3,7-dione or tetra-N-ethylglycoluril) in ordinary (H2O) and heavy (D2O) water were measured using the Anton Paar DMA 5000 M high-precision vibrating tube densimeter. All experiments were carried out ...


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