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881.
Acosta-Gutiérrez S Hernández-Rojas J Bretón J Llorente JM Wales DJ 《The Journal of chemical physics》2011,135(12):124303
Likely candidates for the lowest minima of water clusters (H(2)O)(N) for N ≤ 20 interacting with a uniform electric field strength in the range E ≤ 0.6 V/? have been identified using basin-hopping global optimization. Two water-water model potentials were considered, namely TIP4P and the polarizable Dang-Chang potential. The two models produce some consistent results but also exhibit significant differences. The cluster internal energy and dipole moment indicate two varieties of topological transition in the structure of the global minimum as the field strength is increased. The first takes place at low field strengths (0.1 V/? 10) usually forming helical structures. 相似文献
882.
Veetil AT Solomek T Ngoy BP Pavlíková N Heger D Klán P 《The Journal of organic chemistry》2011,76(20):8232-8242
Various synthetically readily accessible S-phenacyl xanthates are shown to undergo photoinitiated homolytic scission of the C-S bond in the primary step. The resultant fragments, phenacyl and xanthic acid radicals, recombine to form symmetrical 1,4-diketones and xanthogen disulfides, respectively, in high to moderate chemical yields in chemically inert solvents. They can also be efficiently trapped by a hydrogen-atom-donating solvent to give acetophenone and xanthic acid derivatives. The latter compound is in situ thermally converted to the corresponding alcohol in high chemical yields. S-Phenacyl xanthates could thus be utilized as synthetic precursors to the above-mentioned compounds or as photoremovable protecting groups for alcohols in which the xanthate moiety represents a photolabile linker. The photochemically released phenacyl radical fragments efficiently but reversibly add to the thiocarbonyl group of the parent xanthate molecule. The kinetics of this degenerative reversible addition-fragmentation transfer (RAFT)/macromolecular design via the interchange of xanthates (MADIX) mechanism was studied using laser flash photolysis (LFP) and density functional theory (DFT) calculations. The rate constants of the RAFT addition step, k(add) ~ 7 × 10(8) M(-1) s(-1), and phenacyl radical addition to a double bond of 1,1-diphenylethylene, k(add) ~ 10(8) M(-1) s(-1), in acetonitrile were experimentally determined by LFP. In addition, photoinitiation of the methyl methacrylate polymerization by S-phenacyl xanthate is demonstrated. The polydispersity index of the resulting poly(methyl methacrylate) was found to be ~1.4. We conclude that S-phenacyl xanthates can serve simultaneously as photoinitiators as well as RAFT/MADIX agents in polymerization reactions. 相似文献
883.
Grimm B Isla H Pérez EM Martín N Guldi DM 《Chemical communications (Cambridge, England)》2011,47(26):7449-7451
A macrocyclic exTTF host for fullerenes offers control over the electronic coupling between an electron donor and an acceptor, and stabilizes the charge separated state lifetimes into the range of 500 ps. 相似文献
884.
Mascaros PA Bazzicalupi C Bianchi A Giorgi C Valero MD Garzón RL Salido ML Valtancoli B 《Chemical communications (Cambridge, England)》2011,47(10):2814-2816
The synergistic action of the different binding groups of the polyfunctional HL receptor leads to the recognition of ADP over ATP in water, with a selectivity coefficient of up to 116, a phenomenon which is unprecedented in the context of synthetic receptors in water. The recognition is mostly due to the good matching between H(3)L(2+) and the protonated forms of ADP. 相似文献
885.
Lalueza P Monzón M Arruebo M Santamaria J 《Chemical communications (Cambridge, England)》2011,47(2):680-682
We show that Ag-containing zeolites are highly effective against Staphylococcus aureus (SA) bacteria even at low Ag loadings and in the presence of high (10(9) CFU per mL) bacterial concentrations. At short contact times the bactericidal efficiency correlates strongly with Ag(+) release. At longer times data dispersion is higher, probably as a consequence of bacterial metabolism. 相似文献
886.
Several pure and Ag-doped gold surfaces were used as models of nanoporous gold catalysts where O(2) was suggested to be activated. Density functional theory (DFT) calculations show that residual Ag on Au is able to promote adsorption and to dissociate thermodynamically favorable O(2) with high rate constants. 相似文献
887.
Rueping M Haack K Ieawsuwan W Sundén H Blanco M Schoepke FR 《Chemical communications (Cambridge, England)》2011,47(13):3828-3830
The design of biologically inspired, multi-component cascade reactions enables the targeted synthesis of assorted structurally complex products. Similar to regulation in cells the reaction path is controlled by the substrate concentration and complex enantiopure products with high structural diversity are provided. 相似文献
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