Concept

Ene reaction

Related publications (250)

Extents of reaction and flow for homogeneous reaction systems with inlet and outlet streams

Dominique Bonvin, Michael Amrhein, Nirav Pravinbhai Bhatt

This paper proposes two transformations for homogeneous reaction systems with inlet and outlet streams that allow isolating three distinct parts of the state vector, namely, the reaction variants, the reaction invariants but inlet- ﬂow variants, and the re ...

Wiley-Blackwell2010

Direct evaluation of the temperature dependence of the rate constant based on the quantum instanton approximation

Jiri Vanicek, Marcin Rafal Buchowiecki

A general method for the direct evaluation of the temperature dependence of the quantum-mechanical reaction rate constant in many-dimensional systems is described. The method is based on the quantum instanton approximation for the rate constant, thermodyna ...

American Institute of Physics2010

Heterogeneous reaction mechanisms of the reduction of nitric oxide on carbon surfaces: a theoretical analysis

Pablo Campomanes Ramos

The mechanism of reaction between NO and two models of carbonaceous materials with active sites was investigated at the UB3LYP/6-31 + G(d) and UM06-2X theory levels. The small model is the anthracene radical and the large one is also a monoradical built wi ...

2010

Solar disinfection of viruses: role of carbonate radicals

Qingxia Zhong

Lack of improved drinking water sources contributes a lot to many waterborne diseases caused by pathogens which include viruses, protozoa, bacteria or worms. It is essential to develop and promote treatment methods in order to provide pathogen-free safe dr ...

2010

BCl3-Mediated Ene Reaction of Sulfur Dioxide and Unfunctionalized Alkenes

Pierre Vogel, Dean Markovic, Chandra Mouleeswara Rao Volla

The first ene reactions of SO2 and unfunctionalized alkenes are reported. Calculations suggest that the endergonic ene reactions of SO2 with alkenes can be used to generate beta,gamma-unsaturated sulfinyl and sulfonyl compounds. Indeed, in the presence of ...

2010

Hydrogen-Assisted Transformation of CO2 on Nickel: The Role of Formate and Carbon Monoxide

Alfonso Baldereschi, Michele Rizzi

The nanoscale description of the reaction pathways and of the role of the intermediate species involved in a chemical process is a crucial milestone for tailoring more active, stable, and cheaper catalysts, thus providing "reaction engineering" capabilitie ...

2010

Theoretical evidence of the observed kinetic order dependence on temperature during the N2O decomposition over Fe-ZSM-5

Lioubov Kiwi, Bryan Bromley

The characterization of Fe/ZSM5 zeolite materials, the nature of Fe-sites active in N2O direct decomposition, as well as the rate limiting step are still a matter of debate. The mechanism of N2O decomposition on the binuclear oxo-hydroxo bridged extraframe ...

Royal Society of Chemistry2010

Enhanced ammonia oxidation on BDD induced by inhibition of oxygen evolution reaction

Christos Comninellis, Agnieszka Kapalka, Nina-Luisa Michels

Electrochemical oxidation of ammonia (NH3 and NH4+) on boron-doped diamond (BDD) electrode was studied using differential electrochemical mass-spectrometry (DEMS) and chronoamperometry. Electro-oxidation of ammonia induces inhibition of the oxygen evolutio ...

Elsevier2010

New insights into the acid mediated disproportionation of pentavalent uranyl

Marinella Mazzanti

The reaction of benzoic acid with the uranyl(v) complex [(UO 2Py5)(KI2Py2)] in pyridine leads to immediate disproportionation with formation of a hexanuclear U(iv) benzoate cluster, a bis-benzoate complex of uranyl(vi) and water. © 2010 The Royal Society o ...

2010

Microstructural development of early age hydration shells around cement grains

Karen Scrivener, Emmanuel Gallucci, Prakash Chandra Mathur

An important microstructural aspect of the early hydration of Portland cement (K) is the formation of a shell of hydration products around cement grains. There is, at present, limited information on the mechanism of formation of the shell and of the chemis ...

2010

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