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End date: 2024 × End date: 2014 × Start date: 2013 × DDC: 540 × Type: Text × Subject: chemical structure ×

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Now showing 1 - 4 of 4
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    The effect of supported MoOX structures on the reaction pathways of propene formation in the metathesis of ethylene and 2-butene
    (Cambridge : RSC, 2014) Hahn, T.; Kondratenko, E.V.; Linke, D.
    The kind of surface MoOX structures on Al2O3–SiO2 was found to determine propene selectivity in the metathesis of ethylene and 2-butene. Compared to isolated tetrahedral MoOX species, their polymerized octahedral counterparts show significantly lower activity for isomerisation of 2- to 1-butene thus hindering non-selective metathesis of these butenes. In addition, they reveal higher ability to engage ethylene in propene formation.
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    Femtosecond stimulated Raman spectroscopy of the cyclobutane thymine dimer repair mechanism: A computational study
    (Washington, DC : American Chemical Society, 2014) Ando, H.; Fingerhut, B.P.; Dorfman, K.E.; Biggs, J.D.; Mukamel, S.
    Cyclobutane thymine dimer, one of the major lesions in DNA formed by exposure to UV sunlight, is repaired in a photoreactivation process, which is essential to maintain life. The molecular mechanism of the central step, i.e., intradimer C-C bond splitting, still remains an open question. In a simulation study, we demonstrate how the time evolution of characteristic marker bands (C=O and C=C/C-C stretch vibrations) of cyclobutane thymine dimer and thymine dinucleotide radical anion, thymidylyl(3′→5′)-thymidine, can be directly probed with femtosecond stimulated Raman spectroscopy (FSRS). We construct a DFT(M05-2X) potential energy surface with two minor barriers for the intradimer C5-C′5 splitting and a main barrier for the C6-C′6 splitting, and identify the appearance of two C5=C6 stretch vibrations due to the C6-C′6 splitting as a spectroscopic signature of the underlying bond splitting mechanism. The sequential mechanism shows only absorptive features in the simulated FSRS signals, whereas the fast concerted mechanism shows characteristic dispersive line shapes. (Figure Presented).
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    Time-resolved photoelectron spectroscopy of adenine and adenosine in aqueous solution
    (London [u.a.] : Royal Society of Chemistry, 2013) Buchner, F.; Ritze, H.-H.; Lahl, J.; Lübcke, A.
    Time-resolved photoelectron spectroscopy is applied to study the excited state dynamics of the DNA base adenine and its ribonucleoside adenosine in aqueous solution for pump and probe photon energies in the range between 4.66 eV and 5.21 eV. We follow the evolution of the prepared excited state on the potential energy surface and retrieve lifetimes of the S1 state under different excitation conditions.
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    Structure formation of ultrathin PEO films at solid interfaces-complex pattern formation by dewetting and crystallization
    (Basel : MDPI AG, 2013) Braun, H.-G.; Meyer, E.
    The direct contact of ultrathin polymer films with a solid substrate may result in thin film rupture caused by dewetting. With crystallisable polymers such as polyethyleneoxide (PEO), molecular self-assembly into partial ordered lamella structures is studied as an additional source of pattern formation. Morphological features in ultrathin PEO films (thickness < 10 nm) result from an interplay between dewetting patterns and diffusion limited growth pattern of ordered lamella growing within the dewetting areas. Besides structure formation of hydrophilic PEO molecules, n-alkylterminated (hydrophobic) PEO oligomers are investigated with respect to self-organization in ultrathin films. Morphological features characteristic for pure PEO are not changed by the presence of the n-alkylgroups.