Now showing items 1-10 of 262
Synthetically useful carbon-carbon and carbon-sulphur bond constructions mediated by carbon- and sulphur-centred radicals in water and aqueous media
(Royal Society of Chemistry, 2011-07)
This account is focused on carbon-carbon, and carbon-sulphur bond-forming reactions through the use of carbon- and sulphur-centred radicals in water, respectively. It intends to show the scope and applications on these ...
Graphene to fluorographene and fluorographane: A theoretical study
We report here a fully reactive molecular dynamics study on the structural and dynamical aspects of the fluorination of graphene membranes (fluorographene). Our results show that fluorination tends to produce defective ...
Organic synthesis in water mediated by silyl radicals
(Bentham Science Publishers, 2011-06)
This account is focused on highlighting the recent advances on synthetically-useful organic reactions employing siliconcentered radicals in water, and presenting new reactions in water, mediated by silyl radicals. In doing ...
Energetics and stability of vacancies in carbon nanotubes
(PERGAMON-ELSEVIER SCIENCE LTD, 2011)
In this work we present ab initio calculations of the formation energies and stability of different types of multi-vacancies in carbon nanotubes. We demonstrate that, as in the case of graphene, the reconstruction of the ...
Preparation and structural characterization of hybrid composites of semiconductor oxides with amorphous carbon
Organic/inorganic hybrids composites type have been reported as an alternative for the preparation of multifunctional materials with superior properties to those of individual constituents. In this work, hybrid composites ...
Curvature effect in the longitudinal unzipping carbon nanotubes
Density functional theory (DFT) calculations are performed to analyze curvature effects in the oxidative longitudinal unzipping of carbon nanotubes (CNTs) of different diameters. The reactions considered involve the ...
Formation of atomic carbon chains from graphene nanoribbons
(AMER PHYSICAL SOC, 2010)
The formation of one-dimensional carbon chains from graphene nanoribbons is investigated using ab initio molecular dynamics. We show under what conditions it is possible to obtain a linear atomic chain via pulling of the ...
Surface Chemistry in the Process of Coating Mesoporous SiO2 onto Carbon Nanotubes Driven by the Formation of Si-O-C Bonds
Enantioselective total syntheses of ropivacaine and its analogues
(Pergamon-elsevier Science LtdOxfordInglaterra, 2008)