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51.
Riccardo Ricceri Alessandro Abbotto Antonio Facchetti Daniela Grando Gabriella Gabrielli Giorgio A. Pagani 《Colloids and surfaces. A, Physicochemical and engineering aspects》1999,150(1-3):289-296
We report on Langmuir-Blodgett (LB) films characterization of 4-[5-dicyanomethanido)thien-2-y1]-N-(n-hexadecyl)pyridinium (C16H33-PDCNT), and 1-(N-(n-hexadecy]-4-pyridinio)-2-[5-(dicyanomethanido)thien-2-yl]ethene (C16H33-PDCNTE); LB films of the pure compounds and of the mixtures of the two compounds were prepared at 291 K: UV-vis investigation revealed the presence of photobleachable absorption bands, the ones at about 530 nm and 640 nm were due to charge transfer transitions of the monomer of C16H33-PDCNT and C16H33-PDCNTE, respectively; the sharp, photobleachable ones shifted to shorter wavelengths were due to H-aggregates of the two compounds. By changing the molar ratios of the two compounds in the mixtures and in other cases by annealing the LB films, the absorption maxima of the sharp, photobleachable bands due to H-aggregates could be tuned in the range 415–467 nm. These LB films are thus very promising in view of optical data storage applications. 相似文献
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Summary The aim of this paper is to propose new selection criteria for the orders of selfexciting threshold autoregressive (SETAR)
models. These criteria use bootstrap methodology; they are based on a weighted mean of the apparent error rate in the sample
and the average error rate obtained from bootstrap samples not containing the point being predicted. These new criteria are
compared with the traditional ones based on the Akaike information criterion (AIC). A simulation study and an example on a
real data set end the paper. 相似文献
55.
56.
The chemo- and regioselectivity of the reduction, oxidation and Wittig reaction of polyfunctional pyrroles, containing a variety of reactive centres was investigated. The reaction of 3,5-dichloropyrrole-2,4-dicarboxaldehydes with potassium permanganate leads to regioselective oxidation of the 2-formyl group, while the Wittig reaction with 1 equiv of a triphenylphosphorane produced the 2-alkenyl substituted pyrroles. 相似文献
57.
χ-, κ- and α-alumina phases formed by dehydration of micro-grained gibbsite between 773 and 1573 K are studied using infrared spectroscopy (IR). The structural transitions evidenced by X-ray diffraction (XRD) were interpreted by comparing IR measurements with ab initio simulations (except for the χ form whose complexity does not allow a reliable simulation). For each phase, IR spectrum presents specific bands corresponding to transverse optical (TO) modes of Al-O stretching and bending under 900 cm−1. The very complex χ phase, obtained at 773 K, provides a distinctive XRD pattern in contrast with the IR absorbance appearing as a broad structure extending between 200 and 900 cm−1 resembling the equivalent spectra for γ-alumina phase. κ-alumina is forming at 1173 K and its rich IR spectrum is in good qualitative agreement with ab initio simulations. This complexity reflects the large number of atoms in the κ-alumina unit cell and the wide range of internuclear distances as well as the various coordinances of both Al and O atoms. Ab initio simulations suggest that this form of transition alumina demonstrates a strong departure from the simple pattern observed for other transition alumina. At 1573 K, the stable α-Αl2Ο3 develops. Its IR spectra extends in a narrower energy range as compared to transition alumina and presents characteristics features similar to model α-Αl2Ο3⋅ Ab initio calculations show again a very good general agreement with the observed IR spectra for this phase. In addition, for both κ- and α-Αl2Ο3, extra modes, measured at high energy (above 790 cm−1 for κ and above 650 cm−1 for α), can originate from either remnant χ-alumina or from surface modes. 相似文献
58.
Gabriella Santoni Dr. Miriam Mba Dr. Marcella Bonchio Dr. William A. Nugent Cristiano Zonta Dr. Giulia Licini Prof. 《Chemistry (Weinheim an der Bergstrasse, Germany)》2010,16(2):645-654
The stereoselective oxidation of differently functionalised benzyl phenyl sulfides has been examined by using enantiopure TiIV trialkanolamine complexes. These complexes efficiently catalyse the sulfoxidation with good stereoselectivities. The data highlight the contribution to the stereoselectivity of steric effects and non‐covalent π–π interactions between the aromatic rings of the TiIV complex and those pertaining to the substrates. Enantiomeric excesses have been correlated with the electrostatic potential surfaces (EPS) of the reacting sulfides. The overall study leads to a mechanistic interpretation that explains the stereoselectivity of the system and dissects the role of aromatic and steric interactions in the stereoselective process. 相似文献
59.
Weak bimonoids in duoidal categories are introduced. They provide a common generalization of bimonoids in duoidal categories and of weak bimonoids in braided monoidal categories. Under the assumption that idempotent morphisms in the base category split, they are shown to induce weak bimonads (in four symmetric ways). As a consequence, they have four separable Frobenius base (co)monoids, two in each of the underlying monoidal categories. Hopf modules over weak bimonoids are defined by weakly lifting the induced comonad to the Eilenberg–Moore category of the induced monad. Making appropriate assumptions on the duoidal category in question, the fundamental theorem of Hopf modules is proven which says that the category of modules over one of the base monoids is equivalent to the category of Hopf modules if and only if a Galois-type comonad morphism is an isomorphism. 相似文献
60.
Denize C. Favaro Rubén H. Contreras Cláudio F. Tormena 《Magnetic resonance in chemistry : MRC》2013,51(6):334-338
SOPPA(CCSD) calculations show that the FC term is the most important contribution to the through‐space transmission of JFN coupling constants for the fluoroximes studied in this work. Because of the well‐known behavior of FC term, a new rationalization for the experimental TSJFN SSCC is presented. It is mainly based on the overlap matrix (Sij) between fluorine and nitrogen lone pairs obtained from NBO analyses. An expression is proposed to take into account the influence of the electronic density (Dij) between coupled nuclei as well as the s% character at the site of the coupling nuclei of bonds and non‐bonding electron pairs involved in Dij. In using this approach, a linear correlation between TSJFN versus Dij is obtained. The most important aspect of this rationalization is related to the facility for understanding the behavior of some unusual experimental coupling constants. It is shown that, at least in this case, the electronic origin of the so‐called through‐space coupling is transmitted through to the overlap of orbitals on the coupled atoms, suggesting that, at least for these compounds, instead of through‐space coupling, it should better be dubbed as ‘through overlapping orbital coupling’. Copyright © 2013 John Wiley & Sons, Ltd. 相似文献