Chatterjee Srijan, Chowdhury Tubai, Bagchi Sayan
Physical and Materials Chemistry Division, CSIR-National Chemical Laboratory (CSIR-NCL), Dr. Homi Bhabha Road, Pune 411008, India.
Academy of Scientific and Innovative Research (AcSIR), Ghaziabad 201002, India.
J Phys Chem B. 2024 Dec 26;128(51):12669-12684. doi: 10.1021/acs.jpcb.4c06295. Epub 2024 Dec 13.
Deep eutectic solvents have attracted considerable attention due to their unique properties and their potential to replace conventional solvents in diverse applications, such as catalysis, energy storage, and green chemistry. However, despite their broad use, the microscopic mechanisms governing solvation dynamics and the role of hydrogen bonding in deep eutectic solvents remain insufficiently understood. In this article, we present our contributions toward unravelling the micro heterogeneity within deep eutectic solvents by combining vibrational Stark spectroscopy and two-dimensional infrared spectroscopy with molecular dynamics simulations. Our findings demonstrate how the composition, constituents, and addition of water significantly influence the heterogeneous hydrogen bonding network and solvent dynamics within these systems. These insights provide valuable guidance for the design of next-generation solvents tailored to specific applications. By integrating experimental and computational approaches, this work sheds light on the intricate relationship between solvation dynamics and nanostructure in deep eutectic solvents, ultimately paving the way for innovative advances in solvent design.
深共熔溶剂因其独特的性质以及在催化、储能和绿色化学等多种应用中替代传统溶剂的潜力而备受关注。然而，尽管它们被广泛使用，但对于深共熔溶剂中溶剂化动力学的微观机制以及氢键的作用仍了解不足。在本文中，我们通过将振动斯塔克光谱和二维红外光谱与分子动力学模拟相结合，展示了我们在揭示深共熔溶剂微观不均匀性方面所做的贡献。我们的研究结果表明，水的组成、成分和添加量如何显著影响这些体系中的异质氢键网络和溶剂动力学。这些见解为针对特定应用定制的下一代溶剂的设计提供了有价值的指导。通过整合实验和计算方法，这项工作揭示了深共熔溶剂中溶剂化动力学与纳米结构之间的复杂关系，最终为溶剂设计的创新进展铺平了道路。
