Theoretical insights into the cineole-based deep eutectic solvents
Sara Rozas, Noor Alomari, Mert Atilhan, Santiago Aparício
Abstract
Deep eutectic solvents based on cineole as hydrogen bond acceptors and organic acids (succinic, malic, and lactic) as hydrogen bond donors are studied using a theoretical approach. The nature, strength, and extension of hydrogen bonding are analyzed, thus quantifying this prevailing interaction and its role in the fluid properties. Density functional theory was used to study small molecular clusters, and the topological characterization of the intermolecular forces was carried out using atoms in a molecule theory. Classical molecular dynamics simulations were considered to study nanoscopic bulk liquid properties and their relationship with relevant macroscopic properties such as density or thermal expansion. The reported results provide the characterization of environmentally friendly deep eutectic solvents and show the suitability of cineole for developing these sustainable materials.