Conformation of methylene chains in an intercalated surfactant bilayer

Article Abstract:

The conformation and orientation of the methylene tail of cetyl trimethylammonium ions intercalated in an inorganic layered host, cadmium thiophosphate (CdPS3) is established using infrared and Raman spectroscopy. Lattice expansion is observed that indicates that within the galleries of Cd0.83PS3(CTA)0.34, a bilayered structure is adopted by the surfactant.

Ions, Chemical reactions, Raman spectroscopy, Properties

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Modeling alkali atoms deposition on TiO2 (110) surface

Article Abstract:

Molecular dynamics simulations and ab initio calculations have been used for investigating the role of the relaxation of bridging oxygen atoms and those factors responsible for adsorption structure. The results indicate the presence of two characteristic adsorption sites, which are described as ebetweenE, and 'adjacent' sites.

Molecular dynamics, Titanium dioxide, Alkali metals

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Large enhancement of reactivity of Diels-Alder reactions on a C(001)-(2x1) surface: a hybrid density-functional study

Article Abstract:

The Diels-Alder reaction of s-cis-1,3-butadiene on the diamond surface was examined using the ab initio molecular orbital calculations. The calculations showed that the Diels-Alder reaction could be easily caused on the C(001)-(2x1) surface by the dienes containing heteroatoms like nitrogen (N) or sulfur (S).

Observations, Chemistry, Physical and theoretical, Physical chemistry, Diels-Alder reaction, Carbon compounds, Chemical properties

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