{"title":"电场对某些氟异硫氰酸酯和氟化烷基三联苯液晶的电子、电光和非线性光学特性的影响：DFT 比较方法","authors":"Sugriva Nath Tiwari , Madan Singh Chauhan , Gargi Tiwari , Dipendra Sharma","doi":"10.1016/j.molliq.2024.126452","DOIUrl":null,"url":null,"abstract":"<div><div>Employing density functional theory, electronic, electro-optical, and NLO properties of some fluorinated NCS terphenyl and fluorinated terphenyl liquid crystals have been investigated in the presence of static electric field. Two DFT functionals, in this study, includes M06-2X and ωB97XD combined with 6–311+G(d,p) basis set have been used. All the computations have been performed on Gaussian 16W program and visualized on GaussView 6.0. A comparative analysis of computational outcomes has been done in order to forecast mesogens’ improved electronic characteristics, global descriptors, NLO properties and UV–vis spectra. All of the chosen LC molecules exhibit properties that make them suitable materials for NLO applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126452"},"PeriodicalIF":5.3000,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Electric field stimulation on electronic, electro-optical and non-linear optical properties of some fluoro-isothiocyanate and fluorinated alkyl terphenyl liquid crystals: A comparative DFT approach\",\"authors\":\"Sugriva Nath Tiwari , Madan Singh Chauhan , Gargi Tiwari , Dipendra Sharma\",\"doi\":\"10.1016/j.molliq.2024.126452\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Employing density functional theory, electronic, electro-optical, and NLO properties of some fluorinated NCS terphenyl and fluorinated terphenyl liquid crystals have been investigated in the presence of static electric field. Two DFT functionals, in this study, includes M06-2X and ωB97XD combined with 6–311+G(d,p) basis set have been used. All the computations have been performed on Gaussian 16W program and visualized on GaussView 6.0. A comparative analysis of computational outcomes has been done in order to forecast mesogens’ improved electronic characteristics, global descriptors, NLO properties and UV–vis spectra. All of the chosen LC molecules exhibit properties that make them suitable materials for NLO applications.</div></div>\",\"PeriodicalId\":371,\"journal\":{\"name\":\"Journal of Molecular Liquids\",\"volume\":\"416 \",\"pages\":\"Article 126452\"},\"PeriodicalIF\":5.3000,\"publicationDate\":\"2024-11-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Liquids\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S016773222402511X\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Liquids","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S016773222402511X","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Electric field stimulation on electronic, electro-optical and non-linear optical properties of some fluoro-isothiocyanate and fluorinated alkyl terphenyl liquid crystals: A comparative DFT approach
Employing density functional theory, electronic, electro-optical, and NLO properties of some fluorinated NCS terphenyl and fluorinated terphenyl liquid crystals have been investigated in the presence of static electric field. Two DFT functionals, in this study, includes M06-2X and ωB97XD combined with 6–311+G(d,p) basis set have been used. All the computations have been performed on Gaussian 16W program and visualized on GaussView 6.0. A comparative analysis of computational outcomes has been done in order to forecast mesogens’ improved electronic characteristics, global descriptors, NLO properties and UV–vis spectra. All of the chosen LC molecules exhibit properties that make them suitable materials for NLO applications.
期刊介绍：
The journal includes papers in the following areas:
– Simple organic liquids and mixtures
– Ionic liquids
– Surfactant solutions (including micelles and vesicles) and liquid interfaces
– Colloidal solutions and nanoparticles
– Thermotropic and lyotropic liquid crystals
– Ferrofluids
– Water, aqueous solutions and other hydrogen-bonded liquids
– Lubricants, polymer solutions and melts
– Molten metals and salts
– Phase transitions and critical phenomena in liquids and confined fluids
– Self assembly in complex liquids.– Biomolecules in solution
The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include:
– Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.)
– Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.)
– Light scattering (Rayleigh, Brillouin, PCS, etc.)
– Dielectric relaxation
– X-ray and neutron scattering and diffraction.
Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
