溶剂辅助研究 3,5-二羟基苯甲酸和吡嗪-2-甲酰胺共晶体的 NLO 反应

IF 2.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Structural Chemistry Pub Date : 2024-02-17 DOI:10.1007/s11224-024-02297-2
Abrar U. Hassan, Sajjad H. Sumrra, Ayesha Mohyuddin, Saad M. Alshehri
{"title":"溶剂辅助研究 3,5-二羟基苯甲酸和吡嗪-2-甲酰胺共晶体的 NLO 反应","authors":"Abrar U. Hassan,&nbsp;Sajjad H. Sumrra,&nbsp;Ayesha Mohyuddin,&nbsp;Saad M. Alshehri","doi":"10.1007/s11224-024-02297-2","DOIUrl":null,"url":null,"abstract":"<div><p>In recent years, there has been a growing interest in cocrystals as potential materials for nonlinear optical (NLO) applications due to their enhanced optical properties compared to their individual components. Understanding the influence of solvent interactions on the NLO responses of cocrystals is crucial for the development of efficient optoelectronic devices. In this study, we investigate the solvent-assisted fast-switching behavior and the enhanced NLO responses of a cocrystal formed by 3,5-dihydroxybenzoic acid and pyrazine-2-carboxamide. The NLO responses vary across solvents, with linear polarizability &lt; <i>α</i><sub><i>0</i></sub> &gt; ranging from 4.36 electrostatic units (esu) in methanol to 11.98 in chloroform, and first hyperpolarizability (<i>β</i><sub><i>0</i></sub><i>)</i> from 0.21 esu in methanol to 7.44 esu in chloroform. The second hyperpolarizability <i>γ</i><sub><i>tot</i></sub> values range from 1.21 esu in toluene, dichloromethane (DCM), and methanol to 2.34 esu in the gaseous phase. Our research aims to elucidate the influence of solvent interactions on the NLO properties of this cocrystal, providing insights for potential applications in optoelectronic devices. We found that the cocrystal produced the steeper NLO response upon changing the solvent polarity. The comparison of the values in different solvents shows that chloroform has the highest &lt; <i>α</i><sub><i>0</i></sub> &gt; <i>β</i><sub><i>0</i></sub> values, indicating a strong response to the applied electric field. Meanwhile, methanol has the lowest &lt; <i>α</i><sub><i>0</i></sub> &gt; and <i>β</i><sub><i>0</i></sub> values, indicating a weaker response. The <i>γ</i><sub><i>tot</i></sub> values for all solvents are relatively close, with the gaseous phase having the highest value at 2.34 and chloroform having the lowest value at 1.37.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 5","pages":"1461 - 1477"},"PeriodicalIF":2.1000,"publicationDate":"2024-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Solvent-assisted investigation of NLO responses of 3,5-dihydroxybenzoic acid and pyrazine-2-carboxamide cocrystal\",\"authors\":\"Abrar U. Hassan,&nbsp;Sajjad H. Sumrra,&nbsp;Ayesha Mohyuddin,&nbsp;Saad M. Alshehri\",\"doi\":\"10.1007/s11224-024-02297-2\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In recent years, there has been a growing interest in cocrystals as potential materials for nonlinear optical (NLO) applications due to their enhanced optical properties compared to their individual components. Understanding the influence of solvent interactions on the NLO responses of cocrystals is crucial for the development of efficient optoelectronic devices. In this study, we investigate the solvent-assisted fast-switching behavior and the enhanced NLO responses of a cocrystal formed by 3,5-dihydroxybenzoic acid and pyrazine-2-carboxamide. The NLO responses vary across solvents, with linear polarizability &lt; <i>α</i><sub><i>0</i></sub> &gt; ranging from 4.36 electrostatic units (esu) in methanol to 11.98 in chloroform, and first hyperpolarizability (<i>β</i><sub><i>0</i></sub><i>)</i> from 0.21 esu in methanol to 7.44 esu in chloroform. The second hyperpolarizability <i>γ</i><sub><i>tot</i></sub> values range from 1.21 esu in toluene, dichloromethane (DCM), and methanol to 2.34 esu in the gaseous phase. Our research aims to elucidate the influence of solvent interactions on the NLO properties of this cocrystal, providing insights for potential applications in optoelectronic devices. We found that the cocrystal produced the steeper NLO response upon changing the solvent polarity. The comparison of the values in different solvents shows that chloroform has the highest &lt; <i>α</i><sub><i>0</i></sub> &gt; <i>β</i><sub><i>0</i></sub> values, indicating a strong response to the applied electric field. Meanwhile, methanol has the lowest &lt; <i>α</i><sub><i>0</i></sub> &gt; and <i>β</i><sub><i>0</i></sub> values, indicating a weaker response. The <i>γ</i><sub><i>tot</i></sub> values for all solvents are relatively close, with the gaseous phase having the highest value at 2.34 and chloroform having the lowest value at 1.37.</p></div>\",\"PeriodicalId\":780,\"journal\":{\"name\":\"Structural Chemistry\",\"volume\":\"35 5\",\"pages\":\"1461 - 1477\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2024-02-17\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Structural Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11224-024-02297-2\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11224-024-02297-2","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

摘要

近年来,人们对共晶体作为非线性光学(NLO)应用潜在材料的兴趣与日俱增,因为与单个成分相比,共晶体具有更强的光学特性。了解溶剂相互作用对共晶体 NLO 响应的影响对于开发高效光电器件至关重要。在本研究中,我们研究了由 3,5-二羟基苯甲酸和吡嗪-2-甲酰胺形成的共晶体的溶剂辅助快速开关行为和增强的 NLO 响应。不同溶剂的 NLO 反应各不相同,线性极化率 < α0 > 从甲醇中的 4.36 个静电单位 (esu) 到氯仿中的 11.98 个静电单位不等,第一超极化率 (β0)从甲醇中的 0.21 esu 到氯仿中的 7.44 esu 不等。第二超极化率 γtot 值从甲苯、二氯甲烷(DCM)和甲醇中的 1.21 esu 到气相中的 2.34 esu 不等。我们的研究旨在阐明溶剂相互作用对这种共晶体 NLO 特性的影响,为其在光电器件中的潜在应用提供启示。我们发现,当改变溶剂极性时,该共晶体会产生更陡峭的 NLO 响应。对不同溶剂中的数值进行比较后发现,氯仿具有最高的 < α0 > β0 值,表明其对外加电场具有很强的响应。而甲醇的 < α0 > 和 β0 值最低,表明反应较弱。所有溶剂的 γtot 值都比较接近,气相的 γtot 值最高,为 2.34,氯仿的 γtot 值最低,为 1.37。
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
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
Solvent-assisted investigation of NLO responses of 3,5-dihydroxybenzoic acid and pyrazine-2-carboxamide cocrystal

In recent years, there has been a growing interest in cocrystals as potential materials for nonlinear optical (NLO) applications due to their enhanced optical properties compared to their individual components. Understanding the influence of solvent interactions on the NLO responses of cocrystals is crucial for the development of efficient optoelectronic devices. In this study, we investigate the solvent-assisted fast-switching behavior and the enhanced NLO responses of a cocrystal formed by 3,5-dihydroxybenzoic acid and pyrazine-2-carboxamide. The NLO responses vary across solvents, with linear polarizability < α0 > ranging from 4.36 electrostatic units (esu) in methanol to 11.98 in chloroform, and first hyperpolarizability (β0) from 0.21 esu in methanol to 7.44 esu in chloroform. The second hyperpolarizability γtot values range from 1.21 esu in toluene, dichloromethane (DCM), and methanol to 2.34 esu in the gaseous phase. Our research aims to elucidate the influence of solvent interactions on the NLO properties of this cocrystal, providing insights for potential applications in optoelectronic devices. We found that the cocrystal produced the steeper NLO response upon changing the solvent polarity. The comparison of the values in different solvents shows that chloroform has the highest < α0 > β0 values, indicating a strong response to the applied electric field. Meanwhile, methanol has the lowest < α0 > and β0 values, indicating a weaker response. The γtot values for all solvents are relatively close, with the gaseous phase having the highest value at 2.34 and chloroform having the lowest value at 1.37.

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
Structural Chemistry
Structural Chemistry 化学-化学综合
CiteScore
3.80
自引率
11.80%
发文量
227
审稿时长
3.7 months
期刊介绍: Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
期刊最新文献
Stabilization of cyclo-N6 by insertion into [18]-annulene: a DFT study Theoretical study of novel antipyrine derivatives as promising corrosion inhibitors for mild steel in an acidic environment Density functional theory studies the interaction of neopentane with functionalized porous graphene An analogous Twisted Little Tale on the significance of unusual infrared frequencies Topological relations between crystal structures: a route to predicting inorganic materials
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1