{"title":"基于三硝基氧化苯的新型离子液体体系：利用理论和实验研究确定光谱和电子特性","authors":"S. Esfahani, Jafar Akbari, S. Soleimani‐Amiri","doi":"10.3233/mgc-240005","DOIUrl":null,"url":null,"abstract":"After extensive computations, novel trinitro compounds, triethyl ammonium 2,4,6-trinitro phenoxide (TEA-TNP) and tetramethyl guanidinium 2,4,6-trinitro phenoxide (TMG-TNP), are designed, synthesized, and identified. The Geometrical parameters, electronic properties, and spectroscopic analysis have been investigated by comparison of theoretical and experimental methods. Spectrum features that include IR and Raman have been calculated, and 1H and 13C NMR spectra are compared to experimental data. Electronic analysis has been investigated through NLO, FMO, UV-Vis, NBO, and MEP calculations. B3LYP/6-311++G(d,p) is highly successful and dependable for predicting ionic liquid stability, electrical characteristics, and spectroscopy. Both TEA-TNP and TMG-TNP are introduced as suitable candidates for NLO material. TMG-TNP with greater nucleophilicity (N) is a noncorrosive lubricant additive that reduces friction and wear for tribological performance.","PeriodicalId":1,"journal":{"name":"Accounts of Chemical Research","volume":"86 8","pages":""},"PeriodicalIF":18.0000,"publicationDate":"2024-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Novel ionic liquid systems based on three-nitro phenoxide: Spectroscopic and electronic characterization using theoretical and experimental study\",\"authors\":\"S. Esfahani, Jafar Akbari, S. Soleimani‐Amiri\",\"doi\":\"10.3233/mgc-240005\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"After extensive computations, novel trinitro compounds, triethyl ammonium 2,4,6-trinitro phenoxide (TEA-TNP) and tetramethyl guanidinium 2,4,6-trinitro phenoxide (TMG-TNP), are designed, synthesized, and identified. The Geometrical parameters, electronic properties, and spectroscopic analysis have been investigated by comparison of theoretical and experimental methods. Spectrum features that include IR and Raman have been calculated, and 1H and 13C NMR spectra are compared to experimental data. Electronic analysis has been investigated through NLO, FMO, UV-Vis, NBO, and MEP calculations. B3LYP/6-311++G(d,p) is highly successful and dependable for predicting ionic liquid stability, electrical characteristics, and spectroscopy. Both TEA-TNP and TMG-TNP are introduced as suitable candidates for NLO material. TMG-TNP with greater nucleophilicity (N) is a noncorrosive lubricant additive that reduces friction and wear for tribological performance.\",\"PeriodicalId\":1,\"journal\":{\"name\":\"Accounts of Chemical Research\",\"volume\":\"86 8\",\"pages\":\"\"},\"PeriodicalIF\":18.0000,\"publicationDate\":\"2024-05-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Accounts of Chemical Research\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.3233/mgc-240005\",\"RegionNum\":1,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Accounts of Chemical Research","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.3233/mgc-240005","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Novel ionic liquid systems based on three-nitro phenoxide: Spectroscopic and electronic characterization using theoretical and experimental study
After extensive computations, novel trinitro compounds, triethyl ammonium 2,4,6-trinitro phenoxide (TEA-TNP) and tetramethyl guanidinium 2,4,6-trinitro phenoxide (TMG-TNP), are designed, synthesized, and identified. The Geometrical parameters, electronic properties, and spectroscopic analysis have been investigated by comparison of theoretical and experimental methods. Spectrum features that include IR and Raman have been calculated, and 1H and 13C NMR spectra are compared to experimental data. Electronic analysis has been investigated through NLO, FMO, UV-Vis, NBO, and MEP calculations. B3LYP/6-311++G(d,p) is highly successful and dependable for predicting ionic liquid stability, electrical characteristics, and spectroscopy. Both TEA-TNP and TMG-TNP are introduced as suitable candidates for NLO material. TMG-TNP with greater nucleophilicity (N) is a noncorrosive lubricant additive that reduces friction and wear for tribological performance.
期刊介绍：
Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance.
Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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