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41.
Guldi DM Hirsch A Scheloske M Dietel E Troisi A Zerbetto F Prato M 《Chemistry (Weinheim an der Bergstrasse, Germany)》2003,9(20):4968-4979
Control over the interchromophore separation, their angular relationship, and the spatial overlap of their electronic clouds in several ZnP-C(60) dyads (ZnP=zinc porphyrin) is used to modulate the rates of intramolecular electron transfer. For the first time, a detailed analysis of the charge transfer absorption and emission spectra, time-dependent spectroscopic measurements, and molecular dynamics simulations prove quantitatively that the same two moieties can produce widely different electron-transfer regimes. This investigation also shows that the combination of ZnP and C(60) consistently produces charge recombination in the inverted Marcus region, with reorganization energies that are remarkably low, regardless of the solvent polarity. The time constants of electron transfer range from the mus to the ps regime, the electronic couplings from a few tens to several hundreds of cm(-1), and the reorganization energies remain below 0.54 eV and can be as low as 0.16 eV. 相似文献
42.
NMR data have been used to assign the stereochemistry to some new (E)- and (Z)-α-phenyl-β-[2-(N-methyl)nitropyrrolyl]acrylic acids. The (E)-molecules are biased in the s-cis conformation showing NMR spectroscopic features strictly depending on the conformation.The analysis of the NMR spectra reveals that the (Z)-isomers exist also in the s-cis conformation. 相似文献
43.
PI3Kα controls several cellular processes and its aberrant signalling is implicated in tumorigenesis. One of its hotspot mutations, E545K, increases PI3Kα lipid kinase activity, but its mode of action is only partially understood. Here, we perform biased and unbiased molecular dynamics simulations of PI3Kα and uncover, for the first time, the free energy landscape of the E545K PI3Kα mutant. We reveal the mechanism by which E545K leads to PI3Kα activation in atomic-level detail, which is considerably more complex than previously thought.The mechanism by which the cancer-causing E545K mutation may lead to PI3Kα activation is described in atomic-level detail. 相似文献
44.
The apparent molar volumes V of KCl, BaCl2, K2SO4, LaCl3, Co(en)3Cl3 [Tris(ethylenediamine)cobalt(III) chloride], K3Co(CN)6, K3Fe(CN)6, K4Fe(CN)6, and Ba3[Co(CN)6]2 have been determined at 25°C in both light and heavy water. The V values in D2O are systematically lower and increase more rapidly with salt concentration than the V in H2O. The volume of transfer from H2O to D2O as well as the partial molar volume at infinite dilution in both solvents have also been calculated. These results together with literature values for other electrolytes were used to estimate both of these quantities for D2O solutions of individual ions. The predictions of ion hydration models and ion-ion interactions are compared with experimental observations. 相似文献
45.
The reaction of some primary amines with the methyl 2-[(α-oxobenzyl)-(α-bromo)methyl]phenylacetate ( 5 ) afforded the isoquinolinones 7a-d , which in turn were hydrogenated to 10a-d . The synthesis of these compounds was designed on the basis of a potential depressant and antiinflammatory activity found in other structurally related compounds. 相似文献
46.
A convenient route to new 3-quinolinonyl-pyrazoles and isoxazoles is described through cyclization of 3-[(E)-3-(dimethylamino)-2-propenoyl]-4-hydroxy-1-methyl-2(1H)-quinolinone. The phototoxicity as well as the cytotoxic activities of the title compounds are evaluated against leukemia- and adenocarcinoma-derived cell lines in comparison to the normal human keratinocytes. 相似文献
47.
Giovannelli Tommaso Liuzzi Giampaolo Lucidi Stefano Rinaldi Francesco 《Computational Optimization and Applications》2022,82(2):293-327
Computational Optimization and Applications - In this paper, mixed-integer nonsmooth constrained optimization problems are considered, where objective/constraint functions are available only as the... 相似文献
48.
Francesco Cubadda 《Russian Chemical Bulletin》1995,44(2):388-390
Information Congresses, Conferences, Symposia, Workshops, and Seminars in the Field of Chemical Sciences held with Participation of the Russian Academy of Sciences
The XXXV International IUPAC Symposium on macromolecular chemistry (MACROACRON-94) 相似文献49.
50.