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61.
Antonio Massa Laura Capozzolo Arrigo Scettri 《Central European Journal of Chemistry》2010,8(6):1210-1215
SiCl4 can be conveniently activated by catalytic amounts of dimethyl sulfoxide or other readily-available sulfoxides for the allylation
of aromatic, hetero-aromatic and unsaturated aldehydes in the presence of allyltributyl stannane. Chiral aryl methyl sulfoxides
have been used to develop asymmetric allylation methods, as well as probe the aldehyde substrate scope. 相似文献
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For approximate wave functions, we prove the theorem that there is a one‐to‐one correspondence between the constraints of normalization and of the Fermi–Coulomb and Coulomb hole charge sum rules at each electron position. This correspondence is surprising in light of the fact that normalization depends on the probability of finding an electron at some position. In contrast, the Fermi–Coulomb hole sum rule depends on the probability of two electrons staying apart because of correlations due to the Pauli exclusion principle and Coulomb repulsion, while the Coulomb hole sum rule depends on Coulomb repulsion. We demonstrate the theorem for the ground state of the He atom by the use of two different approximate wave functions that are functionals rather than functions. The first of these wave function functionals is constructed to satisfy the constraint of normalization, and the second that of the Coulomb hole sum rule for each electron position. Each is then shown to satisfy the other corresponding sum rule. The significance of the theorem for the construction of approximate “exchange‐correlation” and “correlation” energy functionals of density functional theory is also discussed. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 相似文献
65.
Miroslava Matikov Maarov Juraj ernk Werner Massa 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(5):m187-m189
In the structure of the title salt, (NH4)(C8H20N)2[Fe(CN)6]·3H2O, the O atom of one of the water molecules shares its crystallographic site with the N atom of the ammonium cation in a 1:1 ratio. The second O atom from the two crystallographically independent water molecules is disordered over two positions separated by 0.551 (1) Å. The water molecules and ammonium cations form tetrameric hydrogen‐bonded units that, along with the complex anion, form the hydrophilic part of the structure. The hydrophobic part of the structure, represented by the tetraethylammonium cation, is located in cube‐like cavities of the hydrophilic framework. 相似文献
66.
Bercu V Martinelli M Massa CA Pardi LA Leporini D 《The Journal of chemical physics》2005,123(17):174906
The reorientation of one small paramagnetic molecule (spin probe) in glassy polystyrene (PS) is studied by high-field electron paramagnetic resonance spectroscopy at two different Larmor frequencies (190 and 285 GHz). Two different regimes separated by a crossover region are evidenced. Below 180 K the rotational times are nearly temperature independent with no apparent distribution. In the temperature range of 180-220 K a large increase of the rotational mobility is observed with the widening of the distribution of correlation times which exhibits two components: (i) a deltalike, temperature-independent component representing the fraction of spin probes w which persist in the low-temperature dynamics; (ii) a strongly temperature-dependent component, to be described by a power distribution, representing the fraction of spin probes 1-w undergoing activated motion over an exponential distribution of barrier heights g(E). Above 180 K a steep decrease of w is evidenced. The shape and the width of g(E) do not differ from the reported ones for PS within the errors. For the first time the large increase of the rotational mobility of the spin probe at 180 K is ascribed to the onset of the fast dynamics detected by neutron scattering at T(f)=175+/-25 K. 相似文献
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Leonelo Iturriaga Sebastián Lorca Eugenio Massa 《Annales de l'Institut Henri Poincaré (C) Analyse Non Linéaire》2010
In this paper we show the existence of multiple solutions to a class of quasilinear elliptic equations when the continuous nonlinearity has a positive zero and it satisfies a p-linear condition only at zero. In particular, our approach allows us to consider superlinear, critical and supercritical nonlinearities. 相似文献