{"title":"Applying Computational Spectroscopy Methods to Raman Spectra of Dicationic, Imidazolium-Based, Ionic Liquids.","authors":"Matteo Farina, Flaminia Rondino, Andrea Lapi, Mauro Falconieri, Serena Gagliardi, Isabella Daidone, Caterina Fraschetti, Enrico Bodo, Antonello Filippi","doi":"10.1021/acs.jpcb.4c03903","DOIUrl":null,"url":null,"abstract":"<p><p>Studying ionic liquids (ILs) through computational methods is one of the ways to accelerate progress in the design of novel and potentially green materials optimized for task-specific applications. Therefore, it is essential to develop simple and cost-effective computational procedures that are able to replicate and predict experimental data. Among these, spectroscopic measurements are of particular relevance since they are often implicated in structure-property relationships, especially in the infrared spectral region, where characteristic absorption and scattering processes due to molecular vibrations are ultimately influenced by the surrounding environment in the condensed phase. In this frame, we validate, <i>vis-à-vis</i> experimental data, an efficient theoretical method to compute the Raman spectra in the liquid phase of four especially synthesized dicationic ionic liquids and to assess the conformational cation/anion contributions to the experimental bands. The computational procedure is based on the assessment of the most probable conformations as evaluated by a computational protocol involving both molecular dynamics and ab initio methods.</p>","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry B","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpcb.4c03903","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Studying ionic liquids (ILs) through computational methods is one of the ways to accelerate progress in the design of novel and potentially green materials optimized for task-specific applications. Therefore, it is essential to develop simple and cost-effective computational procedures that are able to replicate and predict experimental data. Among these, spectroscopic measurements are of particular relevance since they are often implicated in structure-property relationships, especially in the infrared spectral region, where characteristic absorption and scattering processes due to molecular vibrations are ultimately influenced by the surrounding environment in the condensed phase. In this frame, we validate, vis-à-vis experimental data, an efficient theoretical method to compute the Raman spectra in the liquid phase of four especially synthesized dicationic ionic liquids and to assess the conformational cation/anion contributions to the experimental bands. The computational procedure is based on the assessment of the most probable conformations as evaluated by a computational protocol involving both molecular dynamics and ab initio methods.
期刊介绍:
An essential criterion for acceptance of research articles in the journal is that they provide new physical insight. Please refer to the New Physical Insights virtual issue on what constitutes new physical insight. Manuscripts that are essentially reporting data or applications of data are, in general, not suitable for publication in JPC B.