Search results for "Method"
showing 10 items of 13253 documents
Die acidolytische depolymerisation von trioxan in stationärer phase. 21. Mitt. über polyoxymethylene1
1964
Die Depolymerisation von Trioxan mit verschiedenen Phosphorsauren wurde im Temperaturbereich von 100–160°C untersucht. Sie fuhrt zu einem temperaturabhangigen Gleichgewicht zwischen Trioxan und Formaldehyd, das oberhalb 180°C weitgehend auf der Seite des Formaldehyds liegt. Zu einer schnellen Einstellung des Gleichgewichtes eignen sich Ortho- und Pyrophosphorsaure. Die bevorzugte Nebenreaktion ist die Bildung von Methylformiat; die Ausbeute an Methylformiat wird durch Erhohung der Reaktionszeit und der Katalysatoroberflache vergrosert. Das geschilderte Verfahren eignet sich zur Darstellung von monomerem Formaldehyd (Reinheitsgrad etwa 99,8%) im Laboratorium. Depolymerization of trioxane by …
Diffusional Relaxation in Dimer Deposition
1992
In deposition of dimers on a 1D lattice substrate, we find by analytical arguments, supported by numerical Monte Carlo simulations, that the effect of added diffusional relaxation is to allow the full, saturation coverage, 100%, for large times. This limiting coverage is approached according to the ~ 1/√t power law preceded, for fast diffusion, by the mean-field crossover regime with the intermediate ~ 1/t behavior.
Optical remote sensor for alcohol concentration in blood
2012
In this paper we incorporate recently developed novel optical approach for extraction of remote vibration sources to estimate the alcohol concentration in blood stream.
An Accurate Quartic Force Field and Fundamental Frequencies for the Ozonide Anion: A Rare Positive Anharmonicity for the Antisymmetric Stretch
2003
The CCSD(T) method has been used to compute a highly accurate quartic force field and fundamental frequencies for all 16O and 18O isotopomers of the ozonide anion. The CCSD and CASPT2 methods have also been used to verify the reliability of the CCSD(T) fundamental frequencies. The computed fundamental frequencies are in agreement with gas-phase experiments, but disagree with matrix isolation experiments for the antisymmetric stretch, ν3. CASPT2 calculations show that the antisymmetric part of the O3- potential surface is sensitive to the external environment. It is concluded that the antisymmetric stretch exhibits a significant matrix shift in the matrix isolation experiments and that the m…
Computer Simulations of Undercooled Fluids and Glasses
2007
An introduction to the Molecular Dynamics (MD) simulation of chemically realistic models for undercooled fluids and glasses is given, emphasizing silicatic materials such as molten silicon dioxide and its mixtures with sodium oxide and aluminium oxide, and comparing the simulation results to experimental data whenever possible.
Crystal structure and reactivity of 2-chloro-3,5-dinitrothiophene and of 2-phenylsulphonyl-3,5-dinitrothiophene with nucleophiles
1988
The geometry obtained by a crystal structure determination of the title compounds, as compared with that of the analogous benzene derivatives, along with results of ab initio calculations, is used to interpret the different SNAr reactivities in some thiophene and benzene compounds. The smaller rotation of the nitro groups with respect to the aromatic rings observed in thiophene derivatives should be considered a relevant factor in the higher reactivity in the thiophene series.
Potential energy surface for the decomposition of mandelic acid
1997
Abstract The decomposition of mandelic acid has been studied by ab initio calculations at the MP2/6-31G ∗∗ level. Three competitive reaction pathways have been characterized, two are stepwise processes with the formation of an α-lactone intermediate, achieved by the nucleophilic attack of either the carbonylic oxygen atom (mechanism A) or the hydroxylic oxygen atom (mechanism B) of the carboxyl group, followed by a ring opening; the third pathway (mechanism C) is a one-step process. The calculated rate coefficient agrees with experimental data. The decomposition is energetically favourable along mechanism A.
Interpretation of the electronic absorption spectrum of free base porphin by using multiconfigurational second-order perturbation theory
1998
Abstract Multiconfigurational second-order perturbation (CASPT2) calculations have been performed on the low-lying optically allowed valence excited states of the free base porphin molecule in order to assign the four lowest bands of the spectrum. The low-lying triplet states have also been characterized. A basis set of the atomic natural orbital type of split-valence plus polarization quality for first-row atoms has been employed. Polarization functions are important for an accurate description of the transitions. These CASPT2 results provide a consistent picture of the experimental spectrum. Each band of the spectrum up to 4.5 eV is composed of a pair of states, which become degenerate in…
On the vertical excitation energy of cyclopentadiene
2004
The vertical excitation energy for the lowest valence pi--pi(*) transition of cyclopentadiene is investigated. Using a combination of high-level theoretical methods and spectroscopic simulations, the vertical separation at the ground state geometry is estimated to be 5.43+/-0.05 eV. This value is intermediate between those calculated with coupled-cluster and multireference perturbation theory methods and is about 0.13 eV higher than the observed maximum in the absorption profile.
Tricks and Tracks in the Identification and Quantification of Endocannabinoids
2013
Abstract The endocannabinoid system serves pivotal roles in a diverse range of physiological and pathophysiological states, including behavior, pain, schizophrenia, obesity, Alzheimer disease, multiple sclerosis and cardiovascular disease. A number of endocannabinoids (eCBs) and their receptors have been characterised and identified in a plethora of biological matrices. The eCBs include N-arachidonoyl ethanolamine (anandamide), 2-arachidonoyl glycerol, 2-arachidonoyl glyceryl ether (noladin ether), O-arachidonoyl ethanolamine (virodhamine) and N-arachidonoyl dopamine. Advanced targeted mass spectrometry methods, particularly the selected reaction monitoring, has facilitated sensitive quanti…