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High-pressure NMR spectroscopy in studies of the conformational composition of small molecules of ibuprofen in supercritical carbon dioxide

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arxiv 2003.09630 v1 pith:655BOQ2S submitted 2020-03-21 physics.chem-ph cond-mat.other

High-pressure NMR spectroscopy in studies of the conformational composition of small molecules of ibuprofen in supercritical carbon dioxide

classification physics.chem-ph cond-mat.other
keywords supercriticalhigh-pressureibuprofensimulationsstateagreeallowedalong
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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An experimental approach in conducting NMR measurements at supercritical parameters of state is discussed. A novel design of the high-pressure NMR cell was developed which allowed eliminating the field inhomogeneity and, thus, increasing the sensitivity of the experiment at the supercritical state. Analysis of the MD simulations and NMR data showed that two conformers of ibuprofen dominate in the solution in supercritical CO2 along the critical isochore 1.3 \r{ho}cr(CO2). Conformer populations calculated from MD simulations and from NMR spectra agree with each other

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