Quantum chemical investigations into the structural and spectroscopic properties of choline chloride-based deep eutectic solvents

Abstract

The chemical process industries are progressively embracing green technologies and sustainable waste management techniques due to growing environmental concerns and the impact of climate change. Deep eutectic solvents (DESs), formed by combining neutral molecules (e.g., choline chloride, ChCl) with hydrogen bond donors, have emerged as promising eco-friendly solvents with diverse applications in chemical, pharmaceutical, and separation processes. In this context, modern quantum-based research is focused on eutectic mixtures, particularly those formed by ChCl as a hydrogen bond acceptor with various hydrogen bond donors at specific mole ratios. The properties and validity of these DESs are investigated through density functional theory (DFT) analysis of their molecular dynamics simulations. This quantum computational approach offers valuable insights for designing the desired conductive liquids. Furthermore, the density of states analysis allows for studying the electronic structure and quantifying the number of states occupied per unit of energy. The quantum and vibrational properties of experimentally synthesized DESs are simulated using DFT B3LYP/6–31G(d,p). Current research aims to design and understand the properties of eutectic solvents to develop novel, environmentally benign alternatives for the chemical industry.