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Updated: 7 weeks 5 days ago

Aromaticity, the Hückel 4 n+2 Rule and Magnetic Current

25 January, 2017 - 00:00

Aromaticity, the Hückel 4 n+2 Rule and Magnetic Current

Quantum chemical calculations show that the planar forms of the 10 π-electron systems (N6H6)2+ and C2N4H6 are no minima on the potential energy surfaces. Unlike the 6 π-electron compound benzene, acyclic isomers of (N6H6)2+ and C2N4H6 are much lower in energy than the cyclic twisted energy minima. But the planar geometries of (N6H6)2+ and C2N4H6 sustain strong diamagnetic ring current comparable with that of benzene. The calculations show that magnetic chemical shifts due to induced ring currents are not a reliable method to ascertain the aromatic character of a molecule. In contrast, the calculated multicenter normalized Giambiagi electron delocalization index ING suggests that π-delocalization in planar (N6H6)2+ and C2N4H6 is much weaker than in benzene. Aromatic compounds exhibit magnetically induced ring current, but the reverse conclusion that magnetically induced ring current identifies aromaticity is not justified. The 4n+2 rule as indicator of aromatic stabilization should always be complemented with the inspection of the nature of the occupied delocalized orbitals.

[Full Paper]
Lili Zhao, Rafael Grande-Aztatzi, Cina Forouton-Nejad, Jesus M. Ugalde, Gernot Frenking
ChemistrySelect, January 25, 2017, DOI: 10.1002/slct.201602080. Read article

Highly Selective Conversion of CO<sub>2</sub> to CO Achieved by a Three-Dimensional Porous Silver Electrocatalyst

25 January, 2017 - 00:00

Highly Selective Conversion of CO2 to CO Achieved by a Three‐Dimensional Porous Silver Electrocatalyst

3D porous silver foam electrocatalyst is demonstrated to convert CO2 to CO with both high efficiency and current density. Presence of active sites in the large electrochemical surface area provided by catalyst and enhanced mass transport is attributed to the improved performance for CO2 reduction.

[Full Paper]
Rahman Daiyan, Xunyu Lu, Yun Hau Ng, Rose Amal
ChemistrySelect, January 25, 2017, DOI: 10.1002/slct.201601980. Read article

Ionic Diodes Based on Regenerated α-Cellulose Films Deposited Asymmetrically onto a Microhole

25 January, 2017 - 00:00

Ionic Diodes Based on Regenerated &#x3B1;‐Cellulose Films Deposited Asymmetrically onto a Microhole

Current rectification phenomena in aqueous NaCl are observed for cellulose films when immobilised onto a poly-ethylene-terephthalate substrate with microhole. The “open” state is dominated by ionic conductivity in cellulose whereas the “closed” state is caused by concentration polarisation.

[Communication]
Barak D. B. Aaronson, Daping He, Elena Madrid, Marcus A. Johns, Janet L. Scott, Lian Fan, James Doughty, Marco A. S. Kadowaki, Igor Polikarpov, Neil B. McKeown, Frank Marken
ChemistrySelect, January 25, 2017, DOI: 10.1002/slct.201601974. Read article

Multifunctional Inorganic Nanocomposite of Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>@Ru(BiPy)<sub>2</sub>(BPC) for DNA Recognition

25 January, 2017 - 00:00

Multifunctional Inorganic Nanocomposite of Fe3O4@SiO2@Ru(BiPy)2(BPC) for DNA Recognition

Absorption and emission spectra as evidence of binding the nanocomposite with DNA.

[Full Paper]
Kandibanda Srinivasa Rao, Gundeboina Narasimha, Sunkara V. Manorama
ChemistrySelect, January 25, 2017, DOI: 10.1002/slct.201601912. Read article

Methane Activation Mediated by Dual Gold Atoms Doped in Aluminium Oxide Cluster Cations Au<sub>2</sub>Al<sub>2</sub>O<sub>3</sub><sup>+</sup>

25 January, 2017 - 00:00

Methane Activation Mediated by Dual Gold Atoms Doped in Aluminium Oxide Cluster Cations Au2Al2O3+

The methane activations initiated by the O•− and Au sites on Au2Al2O3+ generate methyl radical and gold−carbene, respectively.

[Full Paper]
Xiao-Hong Zhou, Zi-Yu Li, Li-Xue Jiang, Sheng-Gui He, Tong-Mei Ma
ChemistrySelect, January 25, 2017, DOI: 10.1002/slct.201601868. Read article

Realization of Quantitative Estimation for Reaction Rate Constants Using only One Physical Parameter for Each Reactant

25 January, 2017 - 00:00

Realization of Quantitative Estimation for Reaction Rate Constants Using only One Physical Parameter for Each Reactant

A cross-century chemical dream that the rate constants of chemical reactions can be quantitatively estimated using only one physical parameter for each reactant is realized by a new physical parameter (named as thermo-kinetic parameter) of reactants derived from Zhu's kinetic equation.

[Full Paper]
Yan-Hua Fu, Guang-Bin Shen, Yang Li, Lin Yuan, Jun-Ling Li, Le Li, An-Kun Fu, Jin-Ting Chen, Bao-Long Chen, Li Zhu, Xiao-Qing Zhu
ChemistrySelect, January 25, 2017, DOI: 10.1002/slct.201601799. Read article

Carbohydrate-BasedSafe Fuel Gel with Significant Self–healing Property

25 January, 2017 - 00:00

Carbohydrate‐BasedSafe Fuel Gel with Significant Self–healing Property

The compound was accomplished of transforming a array of organic solvents into gels and exhibited a phenomenal gelling capability. It showed excellent stability, adequate tightness and self-healing property that may grant it for a vast range of applications. The xerogel could find compelling applications in wastewater treatment as it can extract pollutants e. g. crystal violet from water. This non-explosive gel can be packed in a polyethylene tube and can be used as a safe fuel for indoor and outdoor heating without any special stove or burner.

[Full Paper]
Kumar Bhaskar Pal, Balaram Mukhopadhyay
ChemistrySelect, January 25, 2017, DOI: 10.1002/slct.201601776. Read article

Visual Sensing of Ag<sup>+</sup> Ions through Gelation of Cholesterol- Appended Benzimidazole and Associated Ion Conducting Behaviour

25 January, 2017 - 00:00

Visual Sensing of Ag+ Ions through Gelation of Cholesterol‐ Appended Benzimidazole and Associated Ion Conducting Behaviour

Cholesterol tied benzimidazole 1 has been synthesized and its gelation ability has been examined in different solvents. Silver ion specific gelation in DMF: H2O highlights the compound 1 as excellent visual detector of Ag+ ions over a series of other metal ions. Metallogel of 1 shows thermally activated ionic conductivity due to the movement of Ag+ ions within the gel network.

[Full Paper]
Kumaresh Ghosh, Santanu Panja, Subhratanu Bhattacharya
ChemistrySelect, January 25, 2017, DOI: 10.1002/slct.201601660. Read article

Efficient Electrochemical Production of Peroxodicarbonate Applying DIACHEM<sup>®</sup> Diamond Electrodes

25 January, 2017 - 00:00

Efficient Electrochemical Production of Peroxodicarbonate Applying DIACHEM® Diamond Electrodes

The electrochemical synthesis of peroxodicarbonate was performed on boron-doped DIACHEM® diamond anodes (BDD). The influence of various parameters was studied and promising conditions were determined in an undivided cell design by CONDIAS GmbH. The best performance was obtained with a temperature below room temperature (<18 °C), high current density (720 mA cm−2), high flow velocity (170 cm s−1) and starting concentration close to the maximum solubility of sodium carbonate (1.5 M Na-carbonate). A high concentration of peroxodicarbonate of 282 mM was obtained with highest current efficiency of about 76%. Future industrial applications appear to be promising. Experiments performed to investigate the bleaching power of the peroxodicarbonate gave promising results. Additionally, a new type of DIACHEM® diamond electrode based on Molybdenum substrate was successfully tested.

[Full Paper]
Chloé P. Chardon, Thorsten Matthée, Rieke Neuber, Matthias Fryda, Christos Comninellis
ChemistrySelect, January 25, 2017, DOI: 10.1002/slct.201601583. Read article

Poly(amidoamine) Dendrimer Functionalized Carbon Nanotube for Efficient Sorption of Trivalent f-Elements: A Comparison Between 1<sup>st</sup> And 2<sup>nd</sup> Generation

25 January, 2017 - 00:00

 A Comparison Between 1st And 2nd Generation

The adsorption for Am3+ were found to be higher for second generation dendrimer (MWCNT-PAMAMG2) as compared to the first generation (MWCNT-PAMAMG2) owing to the availability of higher number of binding sites in the former generation. The Sorption capacity of MWCNT-PAMAMG2 (97.62 mg g−1) was found higher than that of MWCNT-PAMAMG1 (82.59 mg g−1). The sorption process followed Langmuir isotherm and pseudo second order rate kinetics.

[Full Paper]
Parveen Kumar, Arijit Sengupta, Ashish Kumar Singha Deb, Sk. Musharaf Ali
ChemistrySelect, January 25, 2017, DOI: 10.1002/slct.201601550. Read article

Ionic Liquids-Based Iron Phosphide/Carbon Nanotubes Composites: High Active Electrocatalysts towards Hydrogen Evolution Reaction

25 January, 2017 - 00:00

Ionic Liquids‐Based Iron Phosphide/Carbon Nanotubes Composites: High Active Electrocatalysts towards Hydrogen Evolution Reaction

Iron containing ionic liquids were mixed with carbon nanotubes (CNTs) as precursors to prepare CNTs-supported iron phosphide (FeP(IL)/CNTs) for hydrogen evolution production (HER). N,N-bis(4-(methoxycarbonyl)benzyl)-N-methyl-d-glucaminium bromotrichloroferrate (III) (MBMG-FeCl3Br)-based catalysts (FePMBMG/CNT), exhibits catalytic activity toward HER with a low onset overpotential of 70 mV, a Tafel slope of 75.9 mV dec−1, 95% Faradaic efficiency (FE) and current densities of 10 and 20 mA cm−2, at overpotentials of 155 and 195 mV respectively.

[Communication]
Zehua Cui, Tianhao Li, Daomei Tang, Chang Ming Li
ChemistrySelect, January 25, 2017, DOI: 10.1002/slct.201601542. Read article

Molecular Switching of Copper Complexes with Quaterpyridine

25 January, 2017 - 00:00

Molecular Switching of Copper Complexes with Quaterpyridine

Read more about the story behind the cover in the Cover Profile and about the research itself on page -- ff (DOI: 10.1002/ejic.201601148).

[Cover Profile]
Ariel Adamski, Ma&#x142;gorzata Osi&#x144;ska, Maciej Kubicki, Zbigniew Hnatejko, Giuseppe Consiglio, Violetta Patroniak
Eur. J. Inorg. Chem., January 25, 2017, DOI: 10.1002/ejic.201700059. Read article

Front Cover: Molecular Switching of Copper Complexes with Quaterpyridine (Eur. J. Inorg. Chem. /2017)

25 January, 2017 - 00:00

 Molecular Switching of Copper Complexes with Quaterpyridine (Eur. J. Inorg. Chem. /2017)

The cover picture shows the use of a molecular switch as part of a molecular machine, which is presented herein as a system of gears (a reference to this year's Nobel Prize in chemistry). Two forms of a copper–quaterpyridine complex are presented on the gold platform. The switching between “on” and “off” corresponds to the interconversion between the monomeric and helical forms of the complex, which drives the wheels of the molecular machine. Details are discussed in the article by V. Patroniak et al. on page -- ff (DOI: 10.1002/ejic.201601148). For more on the story behind the cover research, see the Cover Profile (DOI: 10.1002/ejic.201700059).

[Cover Picture]
Ariel Adamski, Ma&#x142;gorzata Osi&#x144;ska, Maciej Kubicki, Zbigniew Hnatejko, Giuseppe Consiglio, Violetta Patroniak
Eur. J. Inorg. Chem., January 25, 2017, DOI: 10.1002/ejic.201700058. Read article

Density Functional Theory Research into the Reduction Mechanism for the Solvent/Additive in a Sodium-Ion Battery

25 January, 2017 - 00:00

Density Functional Theory Research into the Reduction Mechanism for the Solvent/Additive in a Sodium‐Ion Battery

Behind the film: The solid–electrolyte interface (SEI) film in a sodium-ion battery is closely related to capacity fading and cycling stability of the battery. However, there are few studies on the SEI film of sodium-ion batteries and the mechanism of SEI film formation is unclear. Herein, the reduction mechanism of organic solvents and additives are investigated to analyze the formation of the SEI film.

[Full Paper]
Qi Liu, Daobin Mu, Borong Wu, Lei Wang, Liang Gai, Feng Wu
ChemSusChem, January 25, 2017, DOI: 10.1002/cssc.201601356. Read article

Integrating Reverse-Electrodialysis Stacks with Flow Batteries for Improved Energy Recovery from Salinity Gradients and Energy Storage

25 January, 2017 - 00:00

Integrating Reverse‐Electrodialysis Stacks with Flow Batteries for Improved Energy Recovery from Salinity Gradients and Energy Storage

Salinity gradient energy recovery: The environmentally friendly 2,6-dihydroxyanthraquinone (2,6-DHAQ) and ferrocyanide redox couples are used to integrate reverse electrodialysis stacks and flow batteries, called RED-FB systems, for the efficient capture, storage, and discharge of salinity gradient energy. The maximum power density reaches 3.0 kW m−2-anode and the energy density is 2.4 kWh m−3-anolyte, with an energy efficiency of 30 %.

[Full Paper]
Xiuping Zhu, Taeyoung Kim, Mohammad Rahimi, Christopher A. Gorski, Bruce E. Logan
ChemSusChem, January 25, 2017, DOI: 10.1002/cssc.201601220. Read article

Towards Storage of Solar Energy in Photochromic Molecules: Benzannulation of the Dihydroazulene/Vinylheptafulvene Couple

25 January, 2017 - 00:00

 Benzannulation of the Dihydroazulene/Vinylheptafulvene Couple

Flip the switch? Benzannulation is an attractive tool for enhancing the energy-storage capacity of the dihydroazulene/vinylheptafulvene (DHA/VHF) photo-/thermoswitch couple, but the position of benzannulation has severe consequences for the switching properties.

[Article]
Anders B. Skov, Johannes F. Petersen, Jonas Elm, Benjamin N. Frandsen, Marco Santella, Martin Drøhse Kilde, Henrik G. Kjaergaard, Kurt V. Mikkelsen, Mogens Brøndsted Nielsen
ChemPhotoChem, January 25, 2017, DOI: 10.1002/cptc.201600046. Read article

Understanding Reactivity Patterns in Light-Induced Nitrile Imine Mediated Tetrazole–Ene Cycloadditions

25 January, 2017 - 00:00

Understanding Reactivity Patterns in Light‐Induced Nitrile Imine Mediated Tetrazole–Ene Cycloadditions

Collecting clues: A combined theoretical and experimental study to predict photochemical tetrazole activation in nitrile imine mediated tetrazole–ene cycloadditions (NITEC) is presented. DFT calculations of three tetrazole derivatives reveal that the efficiency of intersystem crossing as well as the charge distribution in the excited states are critical for the reactivity of the tetrazoles and are in excellent agreement with experimental observations.

[Communication]
Eva Blasco, Yuuki Sugawara, Paul Lederhose, James P. Blinco, Anne-Marie Kelterer, Christopher Barner-Kowollik
ChemPhotoChem, January 25, 2017, DOI: 10.1002/cptc.201600042. Read article

An Interactive Quantum Dot and Carbon Dot Conjugate for pH-Sensitive and Ratiometric Cu<sup>2+</sup> Sensing

25 January, 2017 - 00:00

An Interactive Quantum Dot and Carbon Dot Conjugate for pH‐Sensitive and Ratiometric Cu2+ Sensing

Join the dots to see! The interaction between luminescent quantum dots and carbon dots in an aqueous medium leads to pH-sensitive Cu2+ ion detection.

[Article]
Kafeel Ahmad, Sonit Kumar Gogoi, Raihana Begum, Md Palashuddin Sk, Anumita Paul, Arun Chattopadhyay
ChemPhysChem, January 25, 2017, DOI: 10.1002/cphc.201601249. Read article

Increase in the β-Sheet Character of an Amyloidogenic Peptide upon Adsorption onto Gold and Silver Surfaces

25 January, 2017 - 00:00

Increase in the &#x3B2;‐Sheet Character of an Amyloidogenic Peptide upon Adsorption onto Gold and Silver Surfaces

All on the surface? Fibrillation of amyloidogenic peptides is believed to be the cause of neurodegenerative diseases. Atomistic molecular dynamics simulations are used to show that adsorption of A&#x3B2;25–35 onto silver and gold surfaces catalyzes the formation of &#x3B2;-sheet-rich conformations of A&#x3B2;25–35. This study suggests that the interactions at the nano–bio interface prompts the toxicity of this peptide by altering its conformational state.

[Article]
Nima Soltani, Mohammad Reza Gholami
ChemPhysChem, January 25, 2017, DOI: 10.1002/cphc.201601000. Read article

Frontispiece: “Shine & Click” Photo-Induced Interfacial Unmasking of Strained Alkynes on Small Water-Soluble Gold Nanoparticles

25 January, 2017 - 00:00

 “Shine & Click” Photo‐Induced Interfacial Unmasking of Strained Alkynes on Small Water‐Soluble Gold Nanoparticles

Gold Nanoparticles The functionalization of gold nanoparticle (AuNP) surfaces to manipulate their chemical interactions at the interface is crucial for applications in chemical biology and materials science. A cyclopropenone-based photochemistry was developed on AuNPs to provide access to interfacial strained alkynes that undergo fast and clean interfacial strain-promoted alkyne-azide and alkyne-nitrone cycloaddition (i-SPAAC and i-SPANC, respectively) with azides and nitrones, which serves as a simple and versatile way to tailor AuNP surface properties and functionality. For more information, see the Full Paper by V. V. Popik, M. S. Workentin et al. on page 1052 ff.

[Frontispiece]
Wilson Luo, Pierangelo Gobbo, Christopher D. McNitt, Dewey A. Sutton, Vladimir V. Popik, Mark S. Workentin
Chem. Eur. J., January 25, 2017, DOI: 10.1002/chem.201780563. Read article

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