Lithium Salt Effects on the Liquid Structure of Choline Chloride-Urea Deep Eutectic Solvent was written by Di Pietro, Maria Enrica;Goloviznina, Kateryna;van den Bruinhorst, Adriaan;de Araujo Lima e Souza, Giselle;Costa Gomes, Margarida;Padua, Agilio A. H.;Mele, Andrea. And the article was included in ACS Sustainable Chemistry & Engineering in 2022.Computed Properties of ClLi The following contents are mentioned in the article:
Deep eutectic solvents (DESs) added with lithium salts are emerging as alternative electrolytes for lithium-ion batteries (LIBs). Yet, to design, optimize, and develop efficient DES-based electrolytes for LIBs, an in-depth understanding of the role played by the lithium cations in the intermol. interactions between all species in the mixture is crucial. A joint approach of exptl. NMR techniques and polarizable mol. dynamics (MD) simulations is used here to gather a comprehensive picture of the structure and dynamics of the prototypical system composed of the DES choline chloride:urea (ChCl:U, xChCl = 0.33) and the lithium salt containing the same anion, LiCl. Strong coordination of lithium cations by chloride anions, resulting in the formation of LiCl32- units, is revealed. Other species (especially, urea) are present in the second coordination shell of lithium, creating an extensive hydrogen-bond network. The effect of small quantities of water, typically absorbed by DES from air moisture, on the studied properties is discussed. This study involved multiple reactions and reactants, such as Lithium chloride (cas: 7447-41-8Computed Properties of ClLi).
Lithium chloride (cas: 7447-41-8) belongs to organic chlorides. Organochlorines stimulate the central nervous system and cause convulsions, tremor, nausea, and mental confusion. Examples are dichlorodiphenyltrichloroethane (DDT), chlordane, lindane, endosulfan, and dieldrin. Alkanes and aryl alkanes may be chlorinated under free radical conditions, with UV light. However, the extent of chlorination is difficult to control.Computed Properties of ClLi
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics