{"title":"新型查尔酮衍生物的合成、表征和超分子分析:探索非线性光学应用","authors":"","doi":"10.1007/s12210-024-01238-9","DOIUrl":null,"url":null,"abstract":"<h3>Abstract</h3> <p>Chalcones have gained attention due to their wide range of biological activities, including <em>anticancer</em>, <em>antimalarial</em>, <em>antimicrobial</em>, <em>antitubercular</em>, <em>antimutagenic</em>, <em>anti-inflammatory</em>, and <em>anti-diabetic</em> effects, as well as their physical properties on nonlinear optical materials. This work describes the synthesis and extensive characterization of a new chalcone (2<em>E</em>)-3-(4-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one. Single crystal X-ray diffraction and Hirshfeld surfaces were employed to analyze the molecular structure and supramolecular arrangement (stabilized primarily by O<sub>2</sub>–H<sub>2</sub>⋯O<sub>1</sub> and C<sub>15</sub>–H<sub>15</sub>⋯O<sub>1</sub> hydrogen bonds). The frontier molecular orbitals and molecular electrostatic potential maps were obtained to predict the chemical reactivity properties. The <em>structured media</em> supermolecule approach reaffirms its accuracy in gauging the dipole moment of crystals during their electric polarization processes. The significant shifts observed in molecular optical behaviors when placed within crystalline environments reinforce the impactful role of surroundings on both electrical and optical properties. This paper not only sheds light on the unique properties of the title compound but also underscores the potential applications of chalcones in both biological and material sciences.</p> <span> <h3>Graphical abstract</h3> <p><span> <span> <img alt=\"\" src=\"https://static-content.springer.com/image/MediaObjects/12210_2024_1238_Figa_HTML.png\"/> </span> </span></p> </span>","PeriodicalId":54501,"journal":{"name":"Rendiconti Lincei-Scienze Fisiche E Naturali","volume":null,"pages":null},"PeriodicalIF":2.1000,"publicationDate":"2024-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Synthesis, characterization, and supramolecular analysis of a novel chalcone derivative: exploring nonlinear optical applications\",\"authors\":\"\",\"doi\":\"10.1007/s12210-024-01238-9\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<h3>Abstract</h3> <p>Chalcones have gained attention due to their wide range of biological activities, including <em>anticancer</em>, <em>antimalarial</em>, <em>antimicrobial</em>, <em>antitubercular</em>, <em>antimutagenic</em>, <em>anti-inflammatory</em>, and <em>anti-diabetic</em> effects, as well as their physical properties on nonlinear optical materials. This work describes the synthesis and extensive characterization of a new chalcone (2<em>E</em>)-3-(4-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one. Single crystal X-ray diffraction and Hirshfeld surfaces were employed to analyze the molecular structure and supramolecular arrangement (stabilized primarily by O<sub>2</sub>–H<sub>2</sub>⋯O<sub>1</sub> and C<sub>15</sub>–H<sub>15</sub>⋯O<sub>1</sub> hydrogen bonds). The frontier molecular orbitals and molecular electrostatic potential maps were obtained to predict the chemical reactivity properties. The <em>structured media</em> supermolecule approach reaffirms its accuracy in gauging the dipole moment of crystals during their electric polarization processes. The significant shifts observed in molecular optical behaviors when placed within crystalline environments reinforce the impactful role of surroundings on both electrical and optical properties. This paper not only sheds light on the unique properties of the title compound but also underscores the potential applications of chalcones in both biological and material sciences.</p> <span> <h3>Graphical abstract</h3> <p><span> <span> <img alt=\\\"\\\" src=\\\"https://static-content.springer.com/image/MediaObjects/12210_2024_1238_Figa_HTML.png\\\"/> </span> </span></p> </span>\",\"PeriodicalId\":54501,\"journal\":{\"name\":\"Rendiconti Lincei-Scienze Fisiche E Naturali\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2024-03-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Rendiconti Lincei-Scienze Fisiche E Naturali\",\"FirstCategoryId\":\"103\",\"ListUrlMain\":\"https://doi.org/10.1007/s12210-024-01238-9\",\"RegionNum\":4,\"RegionCategory\":\"综合性期刊\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MULTIDISCIPLINARY SCIENCES\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Rendiconti Lincei-Scienze Fisiche E Naturali","FirstCategoryId":"103","ListUrlMain":"https://doi.org/10.1007/s12210-024-01238-9","RegionNum":4,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MULTIDISCIPLINARY SCIENCES","Score":null,"Total":0}
Synthesis, characterization, and supramolecular analysis of a novel chalcone derivative: exploring nonlinear optical applications
Abstract
Chalcones have gained attention due to their wide range of biological activities, including anticancer, antimalarial, antimicrobial, antitubercular, antimutagenic, anti-inflammatory, and anti-diabetic effects, as well as their physical properties on nonlinear optical materials. This work describes the synthesis and extensive characterization of a new chalcone (2E)-3-(4-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one. Single crystal X-ray diffraction and Hirshfeld surfaces were employed to analyze the molecular structure and supramolecular arrangement (stabilized primarily by O2–H2⋯O1 and C15–H15⋯O1 hydrogen bonds). The frontier molecular orbitals and molecular electrostatic potential maps were obtained to predict the chemical reactivity properties. The structured media supermolecule approach reaffirms its accuracy in gauging the dipole moment of crystals during their electric polarization processes. The significant shifts observed in molecular optical behaviors when placed within crystalline environments reinforce the impactful role of surroundings on both electrical and optical properties. This paper not only sheds light on the unique properties of the title compound but also underscores the potential applications of chalcones in both biological and material sciences.
期刊介绍:
Rendiconti is the interdisciplinary scientific journal of the Accademia dei Lincei, the Italian National Academy, situated in Rome, which publishes original articles in the fi elds of geosciences, envi ronmental sciences, and biological and biomedi cal sciences. Particular interest is accorded to papers dealing with modern trends in the natural sciences, with interdisciplinary relationships and with the roots and historical development of these disciplines.