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961.
A macrocyclic monomer with two opposing 1,8-diazaanthracene units is polymerized in a single crystal by a photochemically induced [4 + 4] cycloaddition reaction between neighboring monomers in which the anthracene units are stacked face-to-face at the critical Schmidt distance. The severe structural changes associated with this are minimized by the monomer design, wherein the linkers between the two opposing photoreactive 1,8-diazaanthracene units are connected to the 4 and 5 positions of the latter, whose spatial positioning is changed the least during dimerization. This helps to keep the monomer's overall shape basically unchanged during the polymerization. The resulting new rigid-rod polymer is soluble in its protonated form, and after counterion exchange with a surfactant, it can be depolymerized back into monomer upon relatively mild thermal treatment (120 °C) in an organic solvent. 相似文献
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966.
We report on monotonically positively chirped pulse operation of a hybridly mode-locked thulium fiber laser. Dispersion management was realized with a small-core, high-NA fiber providing normal dispersion in the 2 μm wavelength region. The laser delivered pulses with 0.7 nJ energy at the 1927 nm center wavelength and sub-500-fs pulse duration after compression. 相似文献
967.
Florian Bruckner Christoph Vogler Michael Feischl Dirk Praetorius Bernhard Bergmair Thomas Huber Markus Fuger Dieter Suess 《Journal of magnetism and magnetic materials》2012
3D magnetostatic Maxwell equations are solved using the direct Johnson–Nédélec FEM–BEM coupling method and a reduced scalar potential approach. The occurring BEM matrices are calculated analytically and approximated by H-matrices using the ACA+ algorithm. In addition a proper preconditioning method is suggested that allows to solve large-scale problems using iterative solvers. 相似文献
968.
J Demaison NC Craig EJ Cocinero JU Grabow A Lesarri HD Rudolph 《The journal of physical chemistry. A》2012,116(34):8684-8692
N-Methylpiperidone (MPIP) and tropinone, which contain a structural motif found in numerous alkaloids, are too large to determine an accurate equilibrium structure either by ab initio methods or by experiment. However, the ground state rotational constants of the parent species and of all isotopologues with a substituted heavy atom ((13)C, (15)N, (18)O) are known from microwave spectroscopy. These constants have been corrected for the rovibrational contribution calculated from an ab initio cubic force field. These semiexperimental equilibrium rotational constants have been supplemented by carefully chosen structural parameters from medium level ab initio calculations. The two sets of data have been used in a weighted least-squares fit to determine reliable equilibrium structures for both molecules. This work shows that it is possible to determine reliable equilibrium structures for large molecules (34 degrees of freedom in the case of tropinone) at a detailed level of accuracy, and the method could be applied without too much difficulty to still larger molecules. 相似文献
969.
Pasinszki T Vass G Klapstein D Westwood NP 《The journal of physical chemistry. A》2012,116(13):3396-3403
Cyanoformyl chloride and cyanoformyl bromide, XC(O)CN (X = Cl and Br), have been investigated in the gas phase by UV photoelectron and mid-infrared spectroscopies. The ground-state geometries of the neutral molecules have been obtained from quantum-chemical calculations at the B3LYP and CCSD(T) levels using the aug-cc-pVTZ basis set. The individual spectroscopies provide a detailed investigation into the vibrational and electronic character of the molecules and are supported by quantum-chemical calculations. The results are compared to data for structurally and chemically related molecules. 相似文献
970.
Wim Fremout Maarten Dhaenens Steven Saverwyns Jana Sanyova Peter Vandenabeele Dieter Deforce Luc Moens 《Analytica chimica acta》2012
In recent years, the use of liquid chromatography tandem mass spectrometry (LC–MS/MS) on tryptic digests of cultural heritage objects has attracted much attention. It allows for unambiguous identification of peptides and proteins, and even in complex mixtures species-specific identification becomes feasible with minimal sample consumption. Determination of the peptides is commonly based on theoretical cleavage of known protein sequences and on comparison of the expected peptide fragments with those found in the MS/MS spectra. In this approach, complex computer programs, such as Mascot, perform well identifying known proteins, but fail when protein sequences are unknown or incomplete. Often, when trying to distinguish evolutionarily well preserved collagens of different species, Mascot lacks the required specificity. Complementary and often more accurate information on the proteins can be obtained using a reference library of MS/MS spectra of species-specific peptides. Therefore, a library dedicated to various sources of proteins in works of art was set up, with an initial focus on collagen rich materials. This paper discusses the construction and the advantages of this spectral library for conservation science, and its application on a number of samples from historical works of art. 相似文献