Search results for "Acetone"

Estimation of formamide harmonic and anharmonic modes in the Kohn-Sham limit using the polarization consistent basis sets.

2010

Formamide harmonic and anharmonic frequencies of fundamental vibrations in the gas phase and in several solvents were successfully estimated in the B3LYP Kohn-Sham complete basis set limit (KS CBS). CBS results were obtained by extrapolating a power function (two-parameter formula) to the results calculated with polarization-consistent basis sets. Anharmonic corrections using the second order perturbation treatment (PT2) and hybrid B3LYP functional combined with polarization consistent pc-n (n = 0, 1, 2, 3, 4) and several Pople’s basis sets were analyzed for all fundamental formamide vibrational modes in the gas phase and solution. Solvent effects were modeled within a PCM method. The anhar…

Synthesis of Enaminones-Based Benzo[d]imidazole Scaffold: Characterization and Molecular Insight Structure

2020

(E)-1-(1H-Benzo[d]imidazol-2-yl)-3-(dimethylamino)prop-2-en-1-one 2 was synthesized by one-pot synthesis protocol of 2-acetyl benzo[d]imidazole with dimethylformamide dimethylacetal (DMF-DMA) in xylene at 140 &deg

Acute toxicity and oxygen consumption in the gills of Procambarus clarkii in relation to chlorpyrifos exposure.

1992

On the Mechanistic Origins of the pH-Dependency in Au-Catalyzed Glycerol Electro-Oxidation: Insight from First Principles Calculations

2021

Electrocatalytic oxidation of glycerol (EOG) is an attractive approach to convert surplus glycerol to value-added products. Experiments have shown that EOG activity and selectivity depend on the electrocatalyst, but also on the electrode potential, the pH, and the electrolyte. For broadly employed gold (Au) electrocatalysts, experiments have demonstrated high EOG activity under alkaline conditions with glyceric acid as a primary product, whereas under acidic and neutral conditions Au is rather inactive producing only small amounts of dihydroxyacetone. In the present computational work, we have performed an extensive mechanistic study to understand the pH- and potential-dependency of Au-cata…

FT-IR spectroscopic analysis for studying Clostridium cell response to conversion of enzymatically hydrolyzed hay

2013

Abstract Grass hay is one of assailable cellulose containing non-food agricultural wastes that can be used as a carbohydrate source by microorganisms producing biofuels. In this study three Clostridium strains Clostridium acetobutylicum, Clostridium beijerinckii and Clostridium tetanomorphum, capable of producing acetone, butanol and ethanol (ABE) were adapted to convert enzymatically hydrolyzed hay used as a growth media additive. The results of growth curves, substrate degradation kinetics and FT-IR analyses of bacterial biomass macromolecular composition showed diverse strain-specific cell response to the growth medium composition.

Strong N−X⋅⋅⋅O−N Halogen Bonds: A Comprehensive Study on N‐Halosaccharin Pyridine N ‐Oxide Complexes

2019

A study of the strong N-X⋅⋅⋅- O-N+ (X=I, Br) halogen bonding interactions reports 2×27 donor×acceptor complexes of N-halosaccharins and pyridine N-oxides (PyNO). DFT calculations were used to investigate the X⋅⋅⋅O halogen bond (XB) interaction energies in 54 complexes. A simplified computationally fast electrostatic model was developed for predicting the X⋅⋅⋅O XBs. The XB interaction energies vary from -47.5 to -120.3 kJ mol-1 ; the strongest N-I⋅⋅⋅- O-N+ XBs approaching those of 3-center-4-electron [N-I-N]+ halogen-bonded systems (ca. 160 kJ mol-1 ). 1 H NMR association constants (KXB ) determined in CDCl3 and [D6 ]acetone vary from 2.0×100 to >108  m-1 and correlate well with the calculat…

trans-Bis[bis(diphenylphosphino)methane-κ2P,P′]dichlororuthenium(II) dichloromethane disolvate acetone hemisolvate hemihydrate

2006

Submitted by António Freitas (amsf@uma.pt) on 2019-06-14T10:31:02Z No. of bitstreams: 1 trans-Bis[bis(diphenylphosphino)methane-j2P,P000]dichlororuthenium(II) dichloromethane disolvate acetone hemisolvate hemihydrate.pdf: 221219 bytes, checksum: 8e4738b39248ecff6cd2421345c563e7 (MD5) Made available in DSpace on 2019-06-14T10:31:02Z (GMT). No. of bitstreams: 1 trans-Bis[bis(diphenylphosphino)methane-j2P,P000]dichlororuthenium(II) dichloromethane disolvate acetone hemisolvate hemihydrate.pdf: 221219 bytes, checksum: 8e4738b39248ecff6cd2421345c563e7 (MD5) Previous issue date: 2006 info:eu-repo/semantics/publishedVersion

Cavity Ring-Down Spectroscopy measurements of Acetone concentration

2017

This research has been partly supported by the National Research Programme "The next generation of information and communication technologies" (NexIT).

Cinema audiences reproducibly vary the chemical composition of air during films, by broadcasting scene specific emissions on breath

2016

AbstractHuman beings continuously emit chemicals into the air by breath and through the skin. In order to determine whether these emissions vary predictably in response to audiovisual stimuli, we have continuously monitored carbon dioxide and over one hundred volatile organic compounds in a cinema. It was found that many airborne chemicals in cinema air varied distinctively and reproducibly with time for a particular film, even in different screenings to different audiences. Application of scene labels and advanced data mining methods revealed that specific film events, namely “suspense” or “comedy” caused audiences to change their emission of specific chemicals. These event-type synchronou…

Chemistry of ?-hydridobis[pentacarbonylchromium(0)] species. Part III. Redox reactions with mercury(II) compounds and iodine

1981

[Cr2(CO)10(μ-H)]− undergoes ready hydride substitution on reaction with HgX2 (X = Cl, Br, I or SCN) or with iodine in acetone, yielding [Cr2(CO)10(μ-X)]− complex species which can be converted quantitatively into [Cr(CO)5X]− anions by reactions conducted in the presence of an excess of X−.