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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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