Tao Yaping, Su Mingzhu, Xu Renyong, Ai Jinfan, Zhang Weiying
{"title":"利用密度泛函理论研究外加电场对3 -氯噻吩[2,3 - b]吡啶- 2 -碳腈的结构、光谱和各种性质的影响","authors":"Tao Yaping, Su Mingzhu, Xu Renyong, Ai Jinfan, Zhang Weiying","doi":"10.1002/poc.4554","DOIUrl":null,"url":null,"abstract":"<p>Thiophene and pyridine compounds are widely used in medicine, pesticides, and material fields, and study of their physical and chemical changes under an external electric field (EEF) will improve a deep understanding of their properties. In this work, we selected 3-Chlorothieno[2,3-b]pyridine-2-carbonitrile (CPC) as the representative and explored the structure, total energy, dipole moment, Hirshfeld charge, molecular electrostatic potential, infrared, Raman, and UV-Vis spectra of CPC under EEF through density functional theory (DFT). The calculations indicated that the bond length, the bond angle, total energy, dipole moment, and energy gap of CPC are strongly affected by EEF. Infrared, Raman, and UV-Vis spectra showed stark vibration effects with increasing EFF. Our results provide a basis for further applications of CPC with and without EEF.</p>","PeriodicalId":16829,"journal":{"name":"Journal of Physical Organic Chemistry","volume":null,"pages":null},"PeriodicalIF":1.9000,"publicationDate":"2023-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Influence of external electric field on structure, spectra and various properties of 3-Chlorothieno[2,3-b]pyridine-2-carbonitrile using density functional theory\",\"authors\":\"Tao Yaping, Su Mingzhu, Xu Renyong, Ai Jinfan, Zhang Weiying\",\"doi\":\"10.1002/poc.4554\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Thiophene and pyridine compounds are widely used in medicine, pesticides, and material fields, and study of their physical and chemical changes under an external electric field (EEF) will improve a deep understanding of their properties. In this work, we selected 3-Chlorothieno[2,3-b]pyridine-2-carbonitrile (CPC) as the representative and explored the structure, total energy, dipole moment, Hirshfeld charge, molecular electrostatic potential, infrared, Raman, and UV-Vis spectra of CPC under EEF through density functional theory (DFT). The calculations indicated that the bond length, the bond angle, total energy, dipole moment, and energy gap of CPC are strongly affected by EEF. Infrared, Raman, and UV-Vis spectra showed stark vibration effects with increasing EFF. Our results provide a basis for further applications of CPC with and without EEF.</p>\",\"PeriodicalId\":16829,\"journal\":{\"name\":\"Journal of Physical Organic Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2023-06-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Physical Organic Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/poc.4554\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, ORGANIC\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physical Organic Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/poc.4554","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, ORGANIC","Score":null,"Total":0}
Influence of external electric field on structure, spectra and various properties of 3-Chlorothieno[2,3-b]pyridine-2-carbonitrile using density functional theory
Thiophene and pyridine compounds are widely used in medicine, pesticides, and material fields, and study of their physical and chemical changes under an external electric field (EEF) will improve a deep understanding of their properties. In this work, we selected 3-Chlorothieno[2,3-b]pyridine-2-carbonitrile (CPC) as the representative and explored the structure, total energy, dipole moment, Hirshfeld charge, molecular electrostatic potential, infrared, Raman, and UV-Vis spectra of CPC under EEF through density functional theory (DFT). The calculations indicated that the bond length, the bond angle, total energy, dipole moment, and energy gap of CPC are strongly affected by EEF. Infrared, Raman, and UV-Vis spectra showed stark vibration effects with increasing EFF. Our results provide a basis for further applications of CPC with and without EEF.
期刊介绍:
The Journal of Physical Organic Chemistry is the foremost international journal devoted to the relationship between molecular structure and chemical reactivity in organic systems. It publishes Research Articles, Reviews and Mini Reviews based on research striving to understand the principles governing chemical structures in relation to activity and transformation with physical and mathematical rigor, using results derived from experimental and computational methods. Physical Organic Chemistry is a central and fundamental field with multiple applications in fields such as molecular recognition, supramolecular chemistry, catalysis, photochemistry, biological and material sciences, nanotechnology and surface science.