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1.
In this work, we present a complete study on He I photoelectron spectroscopy (PES) for the fluorocarbonyl mono-, di-, and trisulfur compounds FC(O)SCl, FC(O)SSCH(3), and FC(O)SSSC(O)F. After optimizations of the structure for stable conformers at different levels of theory, a complete theoretical study involving the calculation of the ionization energies using orbital valence Green's functional (OVGF) was performed. Calculations of radical-cationic forms were carried out in order to compare their properties with those of the neutral molecules. The first IP values are 10.7, 9.0, and 10.5 eV for FC(O)SCl, FC(O)SSCH(3), and FC(O)SSSC(O)F, respectively. The groups bonded to the S atom mainly influence the ionizations originating from the sulfur lone pairs. A wide electronic delocalization in the FC(O)S moiety can be deduced from experimental and theoretical results, which leads to a strong energetic stabilization of the n' '(S) (sulfur lone pair pi orbital). Other conclusions relate to effects on the substituents attached to the S atom and the importance of the molecular planarity in the orbital stabilization of the FC(O)S moiety for the neutral molecules. It is worthwhile mentioning that FC(O)SCl retains its planar structure after ionization, but drastic changes occur in the geometry of both FC(O)SSCH(3) and FC(O)SSSC(O)F. The FC(O)SSCH(3) molecule adopts a heavy atom planar structure after ionization. The FC(O)SSS moiety becomes a planar form after the ionization of the FC(O)SSSC(O)F molecule, whereas the second C(O)F group maintains its original conformation with respect to the SSS group. 相似文献
2.
Summary Three types of polychloroprene rubbers (Du Pont de Nemours Co. Neoprenes AD, WHV and W) used for adhesives and having different crystallization rates have been investigated.The mechanical properties of the Neoprenes samples were determined and the films were examined under stretching by SAXS for a preliminary investigation on their different superreticular order.
Zusammenfassung Drei Typen von Polychloropren-Kautschuk mit verschiedener Kristallisationsgeschwindigkeit (Neoprene AD, WHV und W von Du Pont de Nemours), die als Klebemittel dienen, wurden als gedehnte Filme mechanisch und röntgenographisch (SAXS) untersucht. Sie zeigen Unterschiede in der Überstruktur.相似文献
3.
Romualdo Caputo Marina Della Greca Luigi Longobardo Gabriella Pinto 《Tetrahedron letters》2007,48(8):1425-1427
The general synthesis of a new class of non-natural diamino acids, 2-amino-3-[(2′-aminoalkyl)seleno]propanoic acids, or Se-(aminoalkyl)selenocysteines, is reported. Under the conditions devised, enantiopure N-Boc-protected β-l-iodoamines, which are readily generated from proteinogenic α-amino acids, were treated with the selenolate anion obtained from NaBH4 splitting of the Se-Se bond in commercial l-selenocystine. The Se-alkylation products were enantiomerically pure and the reaction is high yielding (92-98%), without any detectable traces of accompanying by-products. 相似文献
4.
L. Hedjazi C.L. Martin S. Guessasma G. Della Valle R. Dendievel 《International Journal of Solids and Structures》2012,49(13):1893-1899
Crack propagation in a vitreous biopolymer material is simulated using the Discrete Element Method (DEM), which models the brittle material as an assembly of particles bonded together. The simulations are compared to experiments combining a high-speed camera monitoring of crack branching together with a micromechancial testing of samples where local mixture mode is generated by introducing a stress concentrator. Our experimental results show unstable crack propagation and branching occurring upon crack deviation by the action of the stress concentrator. The validity of the DEM simulations is checked by comparing its result to the Finite Element Method (FEM) and to an analytical expression under similar conditions. DEM results show a higher sensitivity to mixed mode compared to FEM and a better match with the analytical formulation. Finally, crack branching is correctly predicted using DEM without any specific criterion for the initiation of secondary cracks. 相似文献
5.
Abstract Raman phonon spectra of 9, 10-dinitroanthracene have been recorded in the pressure range 0-6GPa. No phase transition is detected up to the maximum pressure studied. Quasi Harmonic Lattice Dynamics calculations, based on an atom-atom potential previously modeled on homologous 9,10-disubstituted anthracenes, have been performed. The optimized potential was used to calculate the equilibrium geometry and the lattice phonon frequencies as a function of pressure. The calculated structure at ambient conditions closely resembles the experimental one. The calculated phonon frequencies show a good agreement with the experimental values at all pressures measured. 相似文献
6.
P. Mason N. Marginean G. Montagnoli S. Beghini F. Scarlassara E. Farnea C. A. Ur A. Meroni A. M. Stefanini L. Corradi E. Fioretto I. V. Pokrovskiy B. Guiot A. Gadea J. J. Valiente-Dobón F. Della Vedova R. Orlandi E. Sahin D. R. Napoli L. Berti N. Toniolo S. Szilner M. Trotta M. Romoli M. La Commara D. Pierroutsakou M. Sandoli G. Pollarolo G. Benzoni 《The European physical journal. Special topics》2007,150(1):359-361
PRISMA is a magnetic
spectrometer installed at Laboratori Nazionali di Legnaro (Italy)
and designed for A=100–200, E=5–10 MeV-per-nucleon beams, and for
possible use with the proposed radioactive beam facility SPES. The
foremost features of the instrument are presented, along with the
outline of two data analyses exemplifying the effectiveness of
PRISMA-CLARA in studies of reaction
dynamics. 相似文献
7.
We propose a photonic realization of tunneling control for two strongly correlated particles moving on a one-dimensional lattice, based on light transport in a square waveguide lattice with a periodically curved axis. We show the photonic analogue of dynamic localization of correlated particles and suggest the possibility to coherently suppress particle interaction. 相似文献
8.
For a product family of Weyl operators of possibly non-zero index on a compact manifoldX, we express parallel transport in the determinant line bundle in terms of the spectral asymmetry of a Dirac operator on ×X. This generalizes the results of [7], where we dealt only with invertible operators.Supported in part by NSF Grant No. PHY 8605978 and the Robert A. Welch FoundationSupported in part by NSF Grant No. PHY 8215249 相似文献
9.
10.
M. A. Macrì C. Del Gratta L. Di Donato S. Di Luzio G. L. Romani S. Della Penna A. Pasquarelli 《Il Nuovo Cimento D》1994,16(5):425-432
Summary A preliminary study is here reported on a new potential marker for biomagnetic measurements. The marker consists of superparamagnetic
polymer microspheres which were detected in the presence of external steady magnetic fields by means of an r.f.-SQUID magnetometer.
The particles were prepared in samples differing in the concentration value and immersed in a homogeneous magnetic field of
variable intensity. A simple model was taken into account for the distribution of the microspheres in the samples, so that
the theoretical values were compared to the marker field values measured by the biomagnetic sensor. The overall sensitivity
of the experimental apparatus and the minimum concentration value of the marker were then estimated. 相似文献