岩藻黄素-石墨烯复合物的光敏性:一种计算方法

IF 1.3 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Afsoon Saedi, Ali Mashinchian Moradi, S. Kimiagar, H. Ahmad panahi
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引用次数: 4

摘要

本文研究了岩藻黄素-石墨烯(FX-GR)配合物的光敏性,以检测其对辐照能量吸收的作用。为此,采用密度泛函理论(DFT)计算方法得到了优化后的结构及其相应的分子轨道特征。研究了FX的原始线性模型及其破碎模型LFX和RFX与旅联GR分子模型的结合。为此,对模型进行了优化,以获得最小的能量构型,其中FG与GR原子的双重附着,FX-GR配合物模型获得了Cis和Trans构型。基于已获得的分子轨道光敏特性的研究成果,模型可以根据吸收波长的不同而变化,使其适用于各种应用。在这方面,较短和较长的辐照波长都适用于这一目的。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Photosensitization of fucoxanthin-graphene complexes: A computational approach
Photosensitization of fucoxanthin-graphene (FX-GR) complexes were investigated in this work for detecting their roles of irradiating energy absorptions. To this aim, density functional theory (DFT computational approach as employed to obtain the optimized structures and their corresponding molecular orbital features. Both of original linear models of FX and its broken models, LFX and RFX, were investigated for attaching to a brigading GR molecular model. In this regard, the models were optimized to obtain the minimized energy configurations, in which for double-attachment of FG to the GR coroner atoms, Cis and Trans configurations were obtained for the FX-GR complex models. Based on the obtained achievements of molecular orbitals photosensitization features, the models were varied by the absorbed wavelengths making them suitable for various applications. In this regard, both of shorter and longer irradiated wavelengths were applicable for the purpose.
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来源期刊
Main Group Chemistry
Main Group Chemistry 化学-化学综合
CiteScore
2.00
自引率
26.70%
发文量
65
审稿时长
>12 weeks
期刊介绍: Main Group Chemistry is intended to be a primary resource for all chemistry, engineering, biological, and materials researchers in both academia and in industry with an interest in the elements from the groups 1, 2, 12–18, lanthanides and actinides. The journal is committed to maintaining a high standard for its publications. This will be ensured by a rigorous peer-review process with most articles being reviewed by at least one editorial board member. Additionally, all manuscripts will be proofread and corrected by a dedicated copy editor located at the University of Kentucky.
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