Conformational Lability of Ibuprofen in Supercritical Carbon Dioxide

2015, №3

сс. 49-62

I.V. Fedorova, D.V. Ivlev, M.G. Kiselev

Key words: ibuprofen, supercritical CO₂, polymorphism, quantum chemistry, molecular dynamics simulation

The conformational equilibria of ibuprofen in vacuum and in supercritical carbon dioxide
are studied using methods of quantum chemistry and classical molecular dynamics. In
supercritical carbon dioxide ibuprofen forms 12 different conformations, two of them
correspond to the structures of the molecule in the crystal lattice of the first and second
polymorph. It is shown that the GAFF force field allows one to obtain the characteristics
of conformers, almost coinciding with those obtained by quantum-chemical calculations
in the B3LYP/cc-pVTZ level of theory.

Translated article

doi:10.1134/S199079311607006X

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ГОСТ
7.0.100-2018

Федорова, И.В. Conformational Lability of Ibuprofen in Supercritical Carbon Dioxide / И.В. Федорова, Д.В. Ивлев, М.Г. Киселев. – Текст : непосредственный // Сверхкритические Флюиды: Теория и Практика.. – 2015. – Т. 10. – № 3. – С. 49-62.

TRANSLIT

Fedorova, I.V. Konformacionnaya labil'nost' ibuprofena v sverhkriticheskom diokside ugleroda / I.V. Fedorova, D.V. Ivlev, M.G. Kiselev. – Sverhkriticheskie Flyuidy: Teoriya i Praktika.. – 2015. – Т. 10. – № 3. – S. 49-62.

I.V. Fedorova, D.V. Ivlev, M.G. Kiselev Conformational Lability of Ibuprofen in Supercritical Carbon Dioxide. Sverhkriticheskie Flyuidy: Teoriya i Praktika, 3, 49-62 (2015). https://doi.org/

Conformational Lability of Ibuprofen in Supercritical Carbon Dioxide

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