Analysis of conformational polymorphism in pharmaceutical solids using solid-state NMR and electronic structure calculations

Article Abstract:

Analysis of molecular structure in three polymorphic forms of 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonnitrile is made using a combination of multidimensional solid-state nuclear magnetic resonance (SSNMR) experiments and molecular modeling through electronic structure calculations. The influence of motion on the methyl and nitro chemical shifts is investigated.

Nuclear magnetic resonance, Solids, Atomic properties

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Dimensional dependence of electronic structure of fullerene polymers

Article Abstract:

Fullerene polymers made of [C.sub.60] are investigated by using a first-principles pseudopotential approach within the local density approximation of the density functional theory (DFT). The results have shown that the electronic structure is either semiconductor or semimetal depending on the spatial dimensionality of materials.

Density functionals, Density functional theory, Chemical properties, Fullerenes, Crosslinked polymers, Polymer crosslinking

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Ethanol photocatalysis on TiO(sub)2-coated optical microfiber, supported monolayer, and powdered catalysts: an in situ NMR study

Article Abstract:

Results show that ethanol adsorbed on to the surface of TiO(sub)2-coated optical microfiber catalyst is effectively photooxidized. Data from NMR study reveal that adsorption of ethanol onto the catalyst results in hydrogen-bonded species and Ti ethoxide species of the catalyst.

United States, Statistical Data Included, Nuclear magnetic resonance spectroscopy, Alcohol, Ethanol, Titanium dioxide, Photochemical research

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