KFU. Card publication. Structure and Dynamics Investigation of Ibuprofen Dimers by DFT Method

KAZAN
FEDERAL UNIVERSITY

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STRUCTURE AND DYNAMICS INVESTIGATION OF IBUPROFEN DIMERS BY DFT METHOD

Form of presentation

Articles in Russian journals and collections

Year of publication

2025

Язык

английский

Authors, employees of KFU

Belushkin Aleksandr Vladislavovich, author

Savostina Lyudmila Ivanovna, author

Other authors

Arzumanyan Grigory , author

Chudoba Dorota , author

Eresko Alexandr , author

Gergelezhiu Polina , author

Malakhov Serguey , author

Mamatkulov Kokhramon , author

Ponomareva Olga , author

Raksha Elena , author

Bibliographic description in the original language

Gergelezhiu P. Structure and Dynamics Investigation of Ibuprofen Dimers by DFT Method / P. Gergelezhiu, E. Raksha, L. Savostina, G. Arzumanyan, A. Eresko, S. Malakhov, K. Mamatkulov, O. Ponomareva, A. Belushkinb, D. Chudoba // Physics of Particles and Nuclei Letters. - 2025. - Vol. 2. - No. 5. - p. 1102–1105

Annotation

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.

Keywords

structure, dynamics, DFT calculations, jptical spectroscopy

The name of the journal

Physics of Particles and Nuclei Letters

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=317186&p_lang=2

Resource files

File name	Size (MB)	Format
F_P_PL1102.pdf	0,50	pdf	show / download

Full metadata record

Field DC	Value	Language
dc.contributor.author	Belushkin Aleksandr Vladislavovich	ru_RU
dc.contributor.author	Savostina Lyudmila Ivanovna	ru_RU
dc.contributor.author	Arzumanyan Grigory	ru_RU
dc.contributor.author	Chudoba Dorota	ru_RU
dc.contributor.author	Eresko Alexandr	ru_RU
dc.contributor.author	Gergelezhiu Polina	ru_RU
dc.contributor.author	Malakhov Serguey	ru_RU
dc.contributor.author	Mamatkulov Kokhramon	ru_RU
dc.contributor.author	Ponomareva Olga	ru_RU
dc.contributor.author	Raksha Elena	ru_RU
dc.date.accessioned	2025-01-01T00:00:00Z	ru_RU
dc.date.available	2025-01-01T00:00:00Z	ru_RU
dc.date.issued	2025	ru_RU
dc.identifier.citation	Gergelezhiu P. Structure and Dynamics Investigation of Ibuprofen Dimers by DFT Method / P. Gergelezhiu, E. Raksha, L. Savostina, G. Arzumanyan, A. Eresko, S. Malakhov, K. Mamatkulov, O. Ponomareva, A. Belushkinb, D. Chudoba // Physics of Particles and Nuclei Letters. - 2025. - Vol. 2. - No. 5. - p. 1102–1105	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=317186&p_lang=2	ru_RU
dc.description.abstract	Physics of Particles and Nuclei Letters	ru_RU
dc.description.abstract	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.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	structure	ru_RU
dc.subject	dynamics	ru_RU
dc.subject	DFT calculations	ru_RU
dc.subject	jptical spectroscopy	ru_RU
dc.title	Structure and Dynamics Investigation of Ibuprofen Dimers by DFT Method	ru_RU
dc.type	Articles in Russian journals and collections	ru_RU