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, Sajjad H. Sumrra, Ayesha Mohyuddin, 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 < <i>α</i><sub><i>0</i></sub> > 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 < <i>α</i><sub><i>0</i></sub> > <i>β</i><sub><i>0</i></sub> values, indicating a strong response to the applied electric field. Meanwhile, methanol has the lowest < <i>α</i><sub><i>0</i></sub> > 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":null,"pages":null},"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, Sajjad H. Sumrra, Ayesha Mohyuddin, 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 < <i>α</i><sub><i>0</i></sub> > 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 < <i>α</i><sub><i>0</i></sub> > <i>β</i><sub><i>0</i></sub> values, indicating a strong response to the applied electric field. Meanwhile, methanol has the lowest < <i>α</i><sub><i>0</i></sub> > 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\":null,\"pages\":null},\"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}
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.
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.