布洛芬二聚体的DFT结构与动力学研究

IF 0.4 Q4 PHYSICS, PARTICLES & FIELDS

Physics of Particles and Nuclei Letters Pub Date : 2025-10-03 DOI:10.1134/S1547477125701213

P. Gergelezhiu, E. Raksha, L. Savostina, G. Arzumanyan, A. Eresko, S. Malakhov, K. Mamatkulov, O. Ponomareva, A. Belushkin, D. Chudoba

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引用次数: 0

摘要

布洛芬是现代医学中广泛应用的一类非甾体类抗炎药的代表。本文介绍了利用红外光谱和拉曼光谱结合DFT近似中的量子化学计算对布洛芬结构和动力学的研究结果。采用布洛芬R-S二聚体聚类模型进行计算。重点讨论了环R-S二聚体的关键几何参数和布洛芬的h键羧基COOH的振动。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Structure and Dynamics Investigation of Ibuprofen Dimers by DFT Method

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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.

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来源期刊

Physics of Particles and Nuclei Letters PHYSICS, PARTICLES & FIELDS-

CiteScore

0.80

自引率

20.00%

发文量

108

期刊介绍： The journal Physics of Particles and Nuclei Letters, brief name Particles and Nuclei Letters, publishes the articles with results of the original theoretical, experimental, scientific-technical, methodological and applied research. Subject matter of articles covers: theoretical physics, elementary particle physics, relativistic nuclear physics, nuclear physics and related problems in other branches of physics, neutron physics, condensed matter physics, physics and engineering at low temperatures, physics and engineering of accelerators, physical experimental instruments and methods, physical computation experiments, applied research in these branches of physics and radiology, ecology and nuclear medicine.