Computational and spectroscopic analysis of croconic acid: geometry optimization, surface interaction, energy levels, and optical features

IF 1.6 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

The European Physical Journal B Pub Date : 2025-05-10 DOI:10.1140/epjb/s10051-025-00939-w

Mamataj Khatun, Ekramul Kabir

{"title":"Computational and spectroscopic analysis of croconic acid: geometry optimization, surface interaction, energy levels, and optical features","authors":"Mamataj Khatun, Ekramul Kabir","doi":"10.1140/epjb/s10051-025-00939-w","DOIUrl":null,"url":null,"abstract":"<div><p>This study provides a comprehensive investigation into croconic acid using computational and spectroscopic techniques. Structural optimization was performed to determine the most stable geometry, facilitating detailed insights into its molecular framework. Hirshfeld surface analysis revealed intermolecular interactions, emphasizing the dominance of hydrogen bonding and van der Waals forces in the crystal structure. The electronic properties were explored through HOMO–LUMO analysis, highlighting a small energy gap that suggests potential applications in optoelectronic devices. Furthermore, infrared spectroscopy was employed to analyze vibrational modes, validating theoretical predictions with experimental results. Optical properties, including absorption spectra, were assessed to understand the material’s electronic transitions. Collectively, the findings contribute to a deeper understanding of croconic acid’s structural, electronic, and spectroscopic characteristics, enhancing its potential for future applications in materials science.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 5","pages":""},"PeriodicalIF":1.6000,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The European Physical Journal B","FirstCategoryId":"4","ListUrlMain":"https://link.springer.com/article/10.1140/epjb/s10051-025-00939-w","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}

引用次数: 0

Abstract

This study provides a comprehensive investigation into croconic acid using computational and spectroscopic techniques. Structural optimization was performed to determine the most stable geometry, facilitating detailed insights into its molecular framework. Hirshfeld surface analysis revealed intermolecular interactions, emphasizing the dominance of hydrogen bonding and van der Waals forces in the crystal structure. The electronic properties were explored through HOMO–LUMO analysis, highlighting a small energy gap that suggests potential applications in optoelectronic devices. Furthermore, infrared spectroscopy was employed to analyze vibrational modes, validating theoretical predictions with experimental results. Optical properties, including absorption spectra, were assessed to understand the material’s electronic transitions. Collectively, the findings contribute to a deeper understanding of croconic acid’s structural, electronic, and spectroscopic characteristics, enhancing its potential for future applications in materials science.

Graphical abstract

查看原文本刊更多论文

西红花酸的计算和光谱分析：几何优化、表面相互作用、能级和光学特征

本研究利用计算和光谱技术对藏红花酸进行了全面的研究。进行了结构优化，以确定最稳定的几何形状，便于详细了解其分子框架。Hirshfeld表面分析揭示了分子间的相互作用，强调了氢键和范德华力在晶体结构中的主导地位。通过HOMO-LUMO分析探索了电子特性，突出了一个小的能隙，表明在光电器件中的潜在应用。此外，利用红外光谱分析了振动模式，用实验结果验证了理论预测。评估了包括吸收光谱在内的光学特性，以了解材料的电子跃迁。总的来说，这些发现有助于更深入地了解西红花酸的结构、电子和光谱特征，增强其在材料科学中的未来应用潜力。图形抽象

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊