295086

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First-principles calculations of adsorption and dehydrogenation of trans-2-butene molecule on Pd(110) surface.

Qiang Fu et al.

The Journal of chemical physics, 131(15), 154703-154703 (2010-06-24)

Adsorption and dehydrogenation processes of trans-2-butene molecule on the Pd(110) surface have been studied by density functional theory calculations. Different adsorption configurations of the reactant, the dehydrogenated product, and the most favorable reaction pathway have been determined. The calculated energy

Bactericidal effects of photochemical smog constituents produced by a flow reactor. III. Communication: determination of mutagenic effects of photochemical smog on E. coli K 12 343/113.

H Nover et al.

Zentralblatt fur Bakteriologie, Mikrobiologie und Hygiene. 1. Abt. Originale B, Hygiene, 181(1-2), 71-80 (1985-06-01)

The multipurpose strain E. coli K12 343/113 allows the simultaneous detection of different DNA alterations such as base-pair changes, frameshifts and deletions. The investigations show the detection of mutagenic potency in the mixture which is called photochemical smog, produced by

Isomerization of cis-2-butene and trans-2-butene catalyzed by acid-and ion-exchanged smectite-type clays

Moronta A, et al.

Applied Clay Science, 29(2), 117-123 (2005)

Ni (II)-catalyzed polymerization of trans-2-butene

Leatherman MD and Brookhart M

Macromolecules, 34(9), 2748-2750 (2001)

Reduction of biogenic VOC sampling losses from ozone via trans-2-butene addition.

Robert R Arnts

Environmental science & technology, 42(20), 7663-7669 (2008-11-06)

The continuous addition of trans-2-butene to air containing ozone-reactive volatile and semivolatile organic compounds prior to sampling on Tenax-TA adsorbent was found to be an effective means of removing ozone and reducing analyte losses of ozone reactive biogenic volatile organic

Entropic intermediates and hidden rate-limiting steps in seemingly concerted cycloadditions. Observation, prediction, and origin of an isotope effect on recrossing.

Ollie M Gonzalez-James et al.

Journal of the American Chemical Society, 134(4), 1914-1917 (2012-01-11)

An unusual intramolecular kinetic isotope effect (KIE) in the reaction of dichloroketene with cis-2-butene does not fit with a simple asynchronous cycloaddition transition state, but it can be predicted from trajectory studies on a bifurcating energy surface. The origin of

Liquid phase separation of 1-butene from 2-butenes on all-silica zeolite RUB-41.

Bart Tijsebaert et al.

Chemical communications (Cambridge, England), (21)(21), 2480-2482 (2008-05-21)

The all-silica zeolite RUB-41, containing 8- and 10-membered rings, is able to separate trans-2-butene and cis-2-butene from 1-butene and represents a possible improvement in isolating pure 1-butene from a butene mixture.

Pressure and temperature dependence of the reaction of vinyl radical with alkenes III: measured rates and predicted product distributions for vinyl + butene.

C Franklin Goldsmith et al.

The journal of physical chemistry. A, 113(47), 13357-13371 (2009-07-25)

This work reports experimental and theoretical first-order rate constants for the reaction of vinyl radical with C(4)H(8) alkenes: 1-butene, 2-butene, and isobutene. The experiments are performed over a temperature range of 300 to 700 K at 100 Torr. Vinyl radicals

Asymmetric hydroformylation with highly crosslinked polystyrene-supported (R,S)-BINAPHOS-Rh(I) complexes: the effect of immobilization position.

Fumitoshi Shibahara et al.

Bioorganic & medicinal chemistry letters, 12(14), 1825-1827 (2002-06-28)

A new class of polymer-supported (R,S)-BINAPHOS 1e in which the parent BINAPHOS has two alkoxy-substituents at the 3-positions of the phenyls, has been synthesised. Using its Rh(I) complex, asymmetric hydroformylation of olefins proceeded with higher enantioselectivity in some cases compared

Molecular dynamics simulation of unsaturated lipid bilayers at low hydration: parameterization and comparison with diffraction studies.

S E Feller et al.

Biophysical journal, 73(5), 2269-2279 (1997-11-25)

A potential energy function for unsaturated hydrocarbons is proposed and is shown to agree well with experiment, using molecular dynamics simulations of a water/octene interface and a dioleoyl phosphatidylcholine (DOPC) bilayer. The simulation results verify most of the assumptions used

High diversity on simple substrates: 1,4-dihalo-2-butenes and other difunctionalized allylic halides for copper-catalyzed S(N)2' reactions.

Caroline A Falciola et al.

Chemistry (Weinheim an der Bergstrasse, Germany), 14(34), 10615-10627 (2008-10-17)

Enantioselective allylic alkylation with an organomagnesium reagent catalyzed by copper thiophene carboxylate (CuTC) was carried out on difunctionalized substrates, such as commercially available 1,4-dichloro-2-butene and 1,4-dibromo-2-butene, and on similar compounds of higher substitution pattern of the olefin for the formation

Measurement of the neutron detection sensitivity of a liquid in metastable states.

T Sawamura et al.

Radiation protection dosimetry, 103(2), 117-124 (2003-02-21)

A device able to trap a liquid droplet in a host liquid in a metastable (superheated) state was developed for a better understanding of the operational principles and for an extension of the application of superheated drop detectors (SDDs). Droplets

A theoretical study of cis-trans isomerisation in H-ZSM5: probing the impact of cluster size and zeolite framework on energetics and structure.

Duangkamol Gleeson

Journal of computer-aided molecular design, 22(8), 579-585 (2008-03-18)

In this study the results from a series of calculations are reported that probe the influence of the QM cluster size and the extended framework treatment in ONIOM calculations. This is done by comparing the differences in the structures and

Sulfur dioxide oxidation induced mechanistic branching and particle formation during the ozonolysis of β-pinene and 2-butene.

Philip T M Carlsson et al.

Physical chemistry chemical physics : PCCP, 14(45), 15637-15640 (2012-10-24)

Recent studies have suggested that the reaction of stabilised Criegee Intermediates (CIs) with sulfur dioxide (SO(2)), leading to the formation of a carbonyl compound and sulfur trioxide, is a relevant atmospheric source of sulfuric acid. Here, the significance of this

Toxicity and carcinogenicity of furan in human diet.

Nadiya Bakhiya et al.

Archives of toxicology, 84(7), 563-578 (2010-03-20)

Furan is formed during commercial or domestic thermal treatment of food. The initial surveys of furan concentrations in heat-treated foods, published by European and US authorities, revealed the presence of relatively high furan levels in coffee, sauces, and soups. Importantly

Reactions of OH with butene isomers: measurements of the overall rates and a theoretical study.

Subith S Vasu et al.

The journal of physical chemistry. A, 115(12), 2549-2556 (2011-03-11)

Reactions of hydroxyl (OH) radicals with 1-butene (k(1)), trans-2-butene (k(2)), and cis-2-butene (k(3)) were studied behind reflected shock waves over the temperature range 880-1341 K and at pressures near 2.2 atm. OH radicals were produced by shock-heating tert-butyl hydroperoxide, (CH(3))(3)-CO-OH

Reactivation kinetics of a homologous series of bispyridinium bis-oximes with nerve agent-inhibited human acetylcholinesterase.

Franz Worek et al.

Archives of toxicology, 86(9), 1379-1386 (2012-03-23)

The reactivation of organophosphorus compound (OP)-inhibited acetylcholinesterase (AChE) by oximes is inadequate in case of different OP nerve agents. This fact led to the synthesis of numerous novel oximes by different research groups in order to identify more effective reactivators.

Identifying configuration and orientation of adsorbed molecules by inelastic electron tunneling spectra.

Hao Ren et al.

The Journal of chemical physics, 133(6), 064702-064702 (2010-08-17)

Scanning tunneling microscopy (STM) topographical images and inelastic electron tunneling spectra (IETS) of a cis-2-butene molecule adsorbed on a Pd(110) surface have been simulated by first-principles calculations. Calculations have eliminated the ambiguity between the STM image and the adsorption orientation

Gaseous alkene biotransformation and enantioselective epoxyalkane formation by Nocardioides sp. strain JS614.

Carmen R Owens et al.

Applied microbiology and biotechnology, 84(4), 685-692 (2009-05-12)

Enantiopure epoxides are valuable intermediates in the synthesis of optically pure biologically active fine chemicals (e.g., pharmaceuticals) that are often difficult to produce by chemical approaches. An attractive alternative is biological synthesis by microorganisms expressing stereoselective enzymes. In this study

A unique deuterium/proton exchange during cytochrome P-450 mediated expoxidation of propene and butene.

J T Groves et al.

Progress in clinical and biological research, 274, 509-524 (1988-01-01)

A cytochrome P-450 LM2 reconstituted system mediated expoxidations of small terminal alkenes to the corresponding alkyloxiranes. This oxidation was accompanied by a stereoselective proton exchange of the E proton. Propene was oxidized in D2O to trans-3-deuterio-2-methyloxirane, and E-1-deuteriopropene was epoxidized

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