Insights into DES Stability and Reactivity with Carboxylic Acids: A Computational Approach

Journal of Computational Biophysics and Chemistry, Год журнала: 2024, Номер 23(10), С. 1303 - 1323

Опубликована: Авг. 23, 2024

The study examined the interactions between a deep eutectic solvent (DES) containing choline chloride (ChCl) along with ethylene glycol (EG) in molar ratio of 1:3, and three carboxylic acids: acetic acid, propanoic acid butanoic acid. structural stability, electrical characteristics dynamic behavior these DES-carboxylic systems were investigated utilizing techniques like density functional theory (DFT), natural bond orbital (NBO) analysis molecular dynamics (MD) simulations. results showed that addition acids DES framework had substantial impact on distribution electrons molecules system. More specifically, presence longer alkyl chains caused more significant disturbance hydrogen- network DES. This was observed through alterations electron localization function (ELF) noncovalent interaction (NCI) investigations. yielded useful insights into design implementation DESs, including improving their stability reactivity targeted interactions.

Язык: Английский

Exploring Bioinspired Designed DES for Their Acetylene Sensing Capabilities via DFT Calculations and Molecular Dynamics Simulations

Journal of Solution Chemistry, Год журнала: 2024, Номер 53(12), С. 1685 - 1700

Опубликована: Авг. 20, 2024

Язык: Английский