In silico study on helicenes in hydrophobic natural deep eutectic solvent

IF 5.9 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem Pub Date : 2024-11-01 DOI:10.1016/j.flatc.2024.100769

Sara Rozas , Pedro A. Marcos , Alfredo Bol , Mert Atilhan , Santiago Aparicio

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Abstract

This research explores the behavior of helicenes in Deep Eutectic Solvents (DES) formed by thymol and dodecanoic acid using a combined theoretical approach. COSMOtherm, Density Functional Theory (DFT), and molecular dynamics (MD) simulations were employed to elucidate the interactions between helicenes and the DES components at the molecular level. The behavior of helicenes in water was also studied as a reference system. COSMOtherm calculations provided insights into the thermodynamic properties of the system. DFT simulations allowed for the investigation of the electronic structure and bonding interactions between helicenes and DES molecules. Additionally, MD simulations offered dynamic information on the solvation behavior and conformational preferences of helicenes within the DES media. The combined approach provides a comprehensive understanding of the interactions between helicenes and thymol-dodecanoic acid DES. The research findings will contribute to the development of a theoretical framework for predicting the behavior of other functional molecules in DES environments. This knowledge has potential applications in various fields, including material science, catalysis, and drug delivery.

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疏水性天然深共晶溶剂中螺旋烯的硅学研究

本研究采用综合理论方法，探讨了萜烯在由百里酚和十二酸形成的深共晶溶剂（DES）中的行为。研究采用了 COSMOtherm、密度泛函理论（DFT）和分子动力学（MD）模拟来阐明茴香烯与 DES 成分在分子水平上的相互作用。此外，还以水为参照系统研究了螺旋烯在水中的行为。COSMOtherm 计算深入揭示了该体系的热力学特性。通过 DFT 模拟，可以研究螺旋烯和 DES 分子之间的电子结构和成键相互作用。此外，MD 模拟还提供了螺旋烯在 DES 介质中的溶解行为和构象偏好的动态信息。这种综合方法提供了对螺旋烯与百里酚-十二烷酸 DES 之间相互作用的全面理解。研究成果将有助于开发一个理论框架，用于预测其他功能分子在 DES 环境中的行为。这些知识有望应用于材料科学、催化和药物输送等多个领域。

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来源期刊

FlatChem Multiple-

CiteScore

8.40

自引率

6.50%

发文量

104

审稿时长

26 days

期刊介绍： FlatChem - Chemistry of Flat Materials, a new voice in the community, publishes original and significant, cutting-edge research related to the chemistry of graphene and related 2D & layered materials. The overall aim of the journal is to combine the chemistry and applications of these materials, where the submission of communications, full papers, and concepts should contain chemistry in a materials context, which can be both experimental and/or theoretical. In addition to original research articles, FlatChem also offers reviews, minireviews, highlights and perspectives on the future of this research area with the scientific leaders in fields related to Flat Materials. Topics of interest include, but are not limited to, the following: -Design, synthesis, applications and investigation of graphene, graphene related materials and other 2D & layered materials (for example Silicene, Germanene, Phosphorene, MXenes, Boron nitride, Transition metal dichalcogenides) -Characterization of these materials using all forms of spectroscopy and microscopy techniques -Chemical modification or functionalization and dispersion of these materials, as well as interactions with other materials -Exploring the surface chemistry of these materials for applications in: Sensors or detectors in electrochemical/Lab on a Chip devices, Composite materials, Membranes, Environment technology, Catalysis for energy storage and conversion (for example fuel cells, supercapacitors, batteries, hydrogen storage), Biomedical technology (drug delivery, biosensing, bioimaging)