布洛芬和酮洛芬的振动光谱特征：红外光谱和拉曼光谱与 DFT 计算相结合

IF 0.4 Q4 PHYSICS, PARTICLES & FIELDS Physics of Particles and Nuclei Letters Pub Date : 2024-08-14 DOI:10.1134/s1547477124700730

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

{"title":"布洛芬和酮洛芬的振动光谱特征：红外光谱和拉曼光谱与 DFT 计算相结合","authors":"K. Logacheva, P. Gergelezhiu, E. Raksha, L. Savostina, G. Arzumanyan, A. Eresko, S. Malakhov, K. Mamatkulov, O. Ponomareva, A. Belushkin, D. Chudoba","doi":"10.1134/s1547477124700730","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Vibrational spectroscopic features of ibuprofen and ketoprofen (non-steroidal anti-inflammatory drugs) were determined as a result of joint analysis of experimental and DFT-calculated data. There is a good agreement between the experimental (IR, Raman) and calculated (BP86/def2-SVP) vibrational frequencies of ibuprofen and ketoprofen.</p>","PeriodicalId":730,"journal":{"name":"Physics of Particles and Nuclei Letters","volume":"9 1","pages":""},"PeriodicalIF":0.4000,"publicationDate":"2024-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Vibrational Spectroscopic Features of Ibuprofen and Ketoprofen: IR and Raman Spectroscopy Combined with DFT Calculations\",\"authors\":\"K. Logacheva, P. Gergelezhiu, E. Raksha, L. Savostina, G. Arzumanyan, A. Eresko, S. Malakhov, K. Mamatkulov, O. Ponomareva, A. Belushkin, D. Chudoba\",\"doi\":\"10.1134/s1547477124700730\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<h3 data-test=\\\"abstract-sub-heading\\\">Abstract</h3><p>Vibrational spectroscopic features of ibuprofen and ketoprofen (non-steroidal anti-inflammatory drugs) were determined as a result of joint analysis of experimental and DFT-calculated data. There is a good agreement between the experimental (IR, Raman) and calculated (BP86/def2-SVP) vibrational frequencies of ibuprofen and ketoprofen.</p>\",\"PeriodicalId\":730,\"journal\":{\"name\":\"Physics of Particles and Nuclei Letters\",\"volume\":\"9 1\",\"pages\":\"\"},\"PeriodicalIF\":0.4000,\"publicationDate\":\"2024-08-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physics of Particles and Nuclei Letters\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1134/s1547477124700730\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"PHYSICS, PARTICLES & FIELDS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physics of Particles and Nuclei Letters","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1134/s1547477124700730","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, PARTICLES & FIELDS","Score":null,"Total":0}

引用次数: 0

摘要

摘要通过对实验数据和 DFT 计算数据的联合分析，确定了布洛芬和酮洛芬（非甾体抗炎药）的振动光谱特征。布洛芬和酮洛芬的实验振动频率（红外、拉曼）与计算振动频率（BP86/def2-SVP）之间存在良好的一致性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

摘要图片

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

Vibrational Spectroscopic Features of Ibuprofen and Ketoprofen: IR and Raman Spectroscopy Combined with DFT Calculations

Abstract

Vibrational spectroscopic features of ibuprofen and ketoprofen (non-steroidal anti-inflammatory drugs) were determined as a result of joint analysis of experimental and DFT-calculated data. There is a good agreement between the experimental (IR, Raman) and calculated (BP86/def2-SVP) vibrational frequencies of ibuprofen and ketoprofen.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

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.