60154-39-4Relevant academic research and scientific papers
Structural Arrangement and Computational Exploration of Guanidinium-Based Ionic Liquids with Benzoic Acid Derivatives as Anions
Ramkumar,Das, Indrajit,Gardas, Ramesh L.
, p. 2642 - 2657 (2019)
Crystallization of ionic liquids (ILs) is of great interest for determining the crystal structure and molecular interactions. Hydrogen bonding is an important noncovalent interaction, which is related to the properties of ILs. In this context, we have prepared 1,1,3,3-tetramethylguanidine (TMG)-based ILs with different benzoic acid derivatives as anions and the crystal structures of these ILs were determined at low temperature (173(2) K) to understand the interactions and their network formation. Using Hirshfeld surface analysis, the intermolecular interactions in the crystal packing of ILs were analyzed and quantified. Density functional theory (DFT) calculations were carried out to ascribe the thermodynamic properties of these ILs. The molecular geometry of the guanidinium ionic liquids was optimized, and the electronic properties and HOMO and LUMO energies were calculated using DFT at the B3LYP/6-311G++(d,p) level. The characterization of the ILs was done by TGA, DSC, NMR, and IR.
An integrated high-throughput strategy enables the discovery of multifunctional ionic liquids for sustainable chemical processes
Zhu, Anlian,Li, Lingjun,Zhang, Chi,Shen, Yutan,Tang, Mingjie,Bai, Lili,Du, Chunyan,Zhang, Suojiang,Wang, Jianji
supporting information, p. 307 - 313 (2019/01/28)
Development of new chemical processes with simplified reaction systems and work-up procedures is a challenging task. Although ionic liquids are a class of potential multifunctional compounds to simplify traditional chemical processes, their rational design is difficult due to complex interactions. In this work, a proof-of-concept strategy has been proposed to achieve an integration of high-throughput preparation of ionic liquids and in situ screening of their reaction-promoting performance in 96-well plates. The integrated approach then enables a facile identification of optimal ionic liquids from a 400-ionic liquid candidate pool to act as the solvent, the catalyst and the separating assistant, simultaneously, for carbonyl-azide cycloaddition reactions. Merits of the ionic liquids-based processes have been demonstrated not only in the convenient and efficient synthesis of 1,2,3-triazolyl compounds but also in the discovery of a new reaction for the chemical post-modification of free peptides.
