1,721,097 research outputs found
Phenylium and naphtylium cations in the interstellar medium: a density functional study on their reactivity towards D2 molecules
No full textThe reactions of the phenylium, C6H5+, and the naphtylium, C10H7+, cations with D-2 molecules are investigated at B3LYP/6-31G* level of theory. Our calculations indicate that the reactivity of C6H5+ and C10H7+ is dominated by the substitution of one or two hydrogen atoms with deuterium leading to isotope-exchange processes
The C-C bond as shuttle of two electrons in intermolecular and intramolecular processes: a theoretical approach to molecular batteries
No full textInfluence of substituents and length of silanylene units on the eletronic structure of conjugated polymeric organosilicon system
No full textA Density Functional Study on the Interaction of a Polycyclic Aromatic Molecule and the Silicon (001) Surface
No full textStatic and dynamical density functional theory calculations have been carried out to investigate the coordination and haptotropic rearrangement of the Cr(CO)(3) fragment on the (6,0) carbon nanotube sidewalls. Geometry optimizations have been performed on the Cr(CO)(3)-(C72H12) complex, pointing out the preferred coordination sites of the metal fragment on the nanotube sidewalls. We find a hole site configuration of the Cr(CO)(3) to be the global energy minimum of the Cr(CO)(3)-(C72H12) system, with a binding energy of 143 kJ mol(-1). The shifting of the Cr(CO)(3) complex between two coordination sites on adjacent hexagonal rings of (6,0) carbon nanotubes has been investigated by means of Car-Parrinello simulations, from which the transition state structure for the haptrotropic rearrangement has been localized and found to be 68 kJ mol(-1) above the global minimum structure
A theoretical study of transition metal systems: molecular batteries and activation of inert molecules
No full textA Pyracylene Model for the Interaction of Transition Metal Complexes: A Density Functional Study
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