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We present a study of the adsorption of single molecules of volatiles, such as water, ethanol, ethyl acetate, pyridine, toluene, and n-octane, on the dry surface of a smectite clay using a series of calculations based on density functional theory. Our clay ...
Reaction of 1,1'-bis(diphenylphosphino)binaphthol (BINAPO, 1) with [RuCl2(η6-arene)]2 in methanol leads to dinuclear BINAPO-bridged Ru compounds [{RuCl2(η6-p-cymene)}2-(μ-BINAPO)], 2a, in ne ...
Carbon-carbon bond cleavage of 1,2-diphenyl-ethanes in CH3OH-H2SO4-H2O electrolyte on a boron-doped diamond (BDD) electrode has been investigated electrode using 1,2-di-(p-tert-butylphenyl)-ethane and 1,2-dimethoxy-1,2-di-(p-tert-butylphenyl)-ethane as mod ...
The present thesis work provides new insight into the generation of allylmetal species and into their reactivity toward electrophiles. endo-Allylpotassiums are known to be more stable than their corresponding exo-isomers. The ring strain of methylenecycloa ...
A new, non-iterative method for the asymmetric synthesis of long-chain and polycyclic polypropanoate fragments starting from 2,2'-ethylidenebis[3,5-dimethylfuran] (2) has been developed. Diethyl (2E,5E)-4-oxohepta-2,5-dienoate (6) added to 2 to give a sing ...
The first quant. evidence for the viability of three-dimensional arom. clusters involving d-orbitals in pseudo-octahedral coinage metal cages M6Lie2 (M = Cu, Tag, Au) as well as in tetrahedral coinage metal cages M'4Li4 (M' = Cu, Ag) was obtained computati ...
The nanoscale description of the reaction pathways and of the role of the intermediate species involved in a chemical process is a crucial milestone for tailoring more active, stable, and cheaper catalysts, thus providing "reaction engineering" capabilitie ...
An unexpected C-C bond cleavage has been observed on pentafluorobenzoylamidoxlmes under mild basic conditions. This observation has been exploited to develop a new synthesis of 1,2,4-oxadiazol-5-ones from amidoximes using pentafluorobenzoyl chloride or tri ...
The reaction of itaconic anhydride with N2:CHCO2Et or Ph2C:N2 gave the expected spiro-derivs., which spontaneously rearranged; specifically, the adduct from Ph2C:N2 loses a dinitrogen mol., yielding a spirocyclopropane related to the known 5-azaspiro[2.4]h ...
We present first-principles mol. dynamics studies of the reductive C-S bond cleavage reaction in hexathioether complexes of the form [Re(9S3)2]m+ (with 9S3 = 1,4,7 trithiacyclononane and m = 1,2). Our calcns. show that electron transfer and bond dissocn. t ...
