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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 ...
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 ...
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 ...
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 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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
