Structure and Dynamics Investigation of Ibuprofen Dimers by DFT Method
Ibuprofen is a representative of a group of nonsteroidal anti-inflammatory drugs widely used in modern medicine. This article presents the results of the ibuprofen structure and dynamics investigations using IR- and Raman-spectroscopy in combination with quantum chemical calculations in the DFT approximation. Ibuprofen R-S dimer cluster model was used for calculations. Discussion is focused on the key parameters of the molecular geometry of the cyclic R-S dimer and vibrations of the H-bonded carboxylic COOH group of ibuprofen.
Authors
- Grigory Arzumanyan (ORCID: https://orcid.org/0000-0002-8755-0747)
- Е. В. Ракша (ORCID: https://orcid.org/0000-0002-5954-6361)
- К. З. Маматкулов (ORCID: https://orcid.org/0000-0001-7503-9362)
- Dorota Chudoba (ORCID: https://orcid.org/0000-0002-2469-3046)
- L. I. Savostina (ORCID: https://orcid.org/0000-0003-3664-5786)
- Α. V. Belushkin (ORCID: https://orcid.org/0000-0001-7300-9389)
- S. Malakhov
- P. Gergelezhiu
- A. B. Eresko
- Olga Ponomareva
Institutions
- Kazan Federal University (RU)
- Kurchatov Institute (RU)
- Joint Institute for Nuclear Research (RU)
- Dubna State University (RU)
- Institute of Physics (RU)
Publication Details
- Journal
- Physics of Particles and Nuclei Letters
- Published
- 2025-10-01
- DOI
- https://doi.org/10.1134/s1547477125701213
- Primary Topic
- Crystallography and molecular interactions
- Type
- article
- Field-Weighted Citation Impact
- 0.00