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Ronaldo Giro Liliana Y. A. Davila Angelita M. Machado Marilia J. Caldas Leni Akcelrud 《International journal of quantum chemistry》2010,110(4):885-892
We focus this work on the theoretical investigation of the block‐copolymer poly[oxyoctyleneoxy‐(2,6‐dimethoxy‐1,4phenylene‐1,2‐ethinylene‐phenanthrene‐2,4diyl) named as LaPPS19, recently proposed for optoelectronic applications. We used for that a variety of methods, from molecular mechanics to quantum semiempirical techniques (AM1, ZINDO/S‐CIS). Our results show that as expected isolated LaPPS19 chains present relevant electron localization over the phenanthrene group. We found, however, that LaPPS19 could assemble in a π‐stacked form, leading to impressive interchain interaction; the stacking induces electronic delocalization between neighbor chains and introduces new states below the phenanthrene‐related absorption; these results allowed us to associate the red‐shift of the absorption edge, seen in the experimental results, to spontaneous π‐stack aggregation of the chains. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 相似文献
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M. Navarrete A. Gaudry L. Cabrera T. Martínez 《Journal of Radioanalytical and Nuclear Chemistry》2002,251(2):297-298
The retention of iodine traces (ppb) was investigated in small activated carbon filters (50 mg) from solution at a yielding rate exclusively determined by pH. Retention is approximately 100% at pH values of 4–6, while no retention of iodine traces occurs after filtering them through an activated carbon filter from very acidic and basic solutions (pH values of 1 and 11, respectively) with 0% yielding rate. Since activated carbon is a very pure material, this procedure may be an alternative method of the activation analysis of iodine traces in foodstuffs, because the half-life of 128I, formed by (n,g) reaction, is only 25 minutes. It does not allow either the sample to be placed readily in solution or the radioisotope to be separated after irradiation with the purpose of attaining maximal accuracy and sensitivity in this type of analysis. 相似文献
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An in situ method of bonding monolithic rods clad in poly-ether-ether-ketone (PEEK) based on polyhydrogenosiloxane is described. The hydrogenosiloxanes provide good solubility for the substances used in the silanization reaction in aromatic hydrocarbon solvents (non-aggressive to PEEK). The reaction of the Si-H bond with silanol groups produces hydrogen as a non-aggressive byproduct to the environment. This hydrogenosiloxane method is illustrated in the synthesis of monomeric and polymeric acceptor-bonded, monolithic phases. The use of these new bonded monolithic rods for the separation of PAHs in normal phase LC is described. 相似文献
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Cotes S. M. Cabrera A. F. Damonte L. C. Mercader R. C. Desimoni J. 《Hyperfine Interactions》2002,141(1-4):409-414
Hyperfine Interactions - We have studied the dependence on the milling time of the amounts of metastable fcc and hcp phases produced by ball milling on Fe-13.7 wt% Mn alloys by Mössbauer... 相似文献
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This study investigates the vertical localization of single complex tones (monads) and simultaneous complex tone pairs (dyads), especially as it is affected by their fundamental frequency and source elevation. Two complex tone timbres are considered: one consisting of five low-order harmonics, and the other of all odd harmonics (a square wave). Sound sources were at -15, 0, 15, and 30 deg from the horizontal plane at ear height. For eight subjects, this source array was in the median plane, and for a further nine subjects, it was directly to the subject's left (lateral plane). The subjects localized the angle of the auditory image(s) of one or two complex tones around the vertical plane containing the sound sources. Mean responses for the five-harmonic complex tones show a systematic effect (referred to as Pratt's effect) of fundamental frequency on vertical localization--whereby high-frequency complex tones are localized to positions higher than low-frequency complex tones for equivalent source positions. For the square wave, the sound-source position dominates localization, although some effect of fundamental frequency is evident for median plane sources. 相似文献
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María Pérez-SánchezÁlvaro Cortés Cabrera Héctor García-MartínJ. Vicent Sinisterra José I. GarcíaMaría J. Hernáiz 《Tetrahedron》2011,67(40):7708-7712
A noticeably increase in activity, keeping total regioselectivity was found in the synthetic behaviour of Escherichia coli β-galactosidase in glycerol-based solvents using a 1:7 molar ratio of donor (pNP-β-Gal): acceptor (GlcNAc). Yields of up to 97% of β(1→6) with different solvents were found. These reactions take place without noticeable hydrolytic activity and with total regioselectivity, representing a considerable improvement over the use of aqueous buffer or conventional organic solvents. There is a clear dependence of the catalytic results on the solvent structure, which is analysed in terms of polarity and hydrophobicity. 相似文献