Synthesis, characterization, and supramolecular analysis of a novel chalcone derivative: exploring nonlinear optical applications

IF 2.1 4区综合性期刊 Q2 MULTIDISCIPLINARY SCIENCES

Rendiconti Lincei-Scienze Fisiche E Naturali Pub Date : 2024-03-19 DOI:10.1007/s12210-024-01238-9

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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.

Graphical abstract

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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

摘要查尔酮具有广泛的生物活性，包括抗癌、抗疟、抗菌、抗结核、抗突变、抗炎和抗糖尿病作用，以及在非线性光学材料方面的物理性质，因此备受关注。这项工作描述了一种新的查尔酮 (2E)-3-(4- 羟基苯基)-1-(4-甲基苯基)丙-2-烯-1-酮的合成和广泛表征。利用单晶 X 射线衍射和 Hirshfeld 表面分析了分子结构和超分子排列（主要通过 O2-H2⋯O1 和 C15-H15⋯O1 氢键稳定）。通过获得前沿分子轨道和分子静电位图来预测化学反应特性。结构介质超分子方法再次证明了其在测量晶体电极化过程中偶极矩的准确性。在晶体环境中观察到的分子光学行为的重大转变，加强了周围环境对电学和光学特性的影响。本文不仅揭示了标题化合物的独特性质，还强调了查耳酮在生物和材料科学领域的潜在应用。图表摘要

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来源期刊

Rendiconti Lincei-Scienze Fisiche E Naturali MULTIDISCIPLINARY SCIENCES-

CiteScore

4.10

自引率

10.00%

发文量

审稿时长

>12 weeks

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.