Investigations of Donor–Acceptor Interactions in 1,3,5-Tris-(3-Methoxy & 3-Methyl Carboxy) Phenyl Ethynyl Benzene Derivatives Using Experimental and DFT Study

Dissolution mechanism of cellulose in a benzyltriethylammonium/urea deep eutectic solvent (DES): DFT-quantum modeling, molecular dynamics and experimental investigation

“…Therefore, the electron-enriched regions with the lowest electrostatic potential values of the DES, located explicitly around the urea oxygen and the bromine atom, represent the most electrophilic sites to be considered as hydrogen bond acceptor and electrostatic interaction sites. 82 On the other hand, the hydrogen hydroxide of the cellulose offered the highest potential value zones characterized by low electron density and established a nucleophilic character to be the most probable area of H-bonding and electrostatic interactions. In addition, the interaction between the oxygen hydroxide of cellulose (the most cellulosic nucleophilic area) and the H-urea (the most electrophilic zones of DES) is strongly suggested.…”

Tailoring a suitable partner system for cholinium cation to build effective solvents for biomass deconstruction

“…The electronenriched regions with the lowest electrostatic potential values were considered to be the most electrophilic sites for the electrostatic interaction between solvent molecules or between solvents and solutes. 49,50 Overall, Cl atoms of DESs and O atom of ILs appear to be the most probable areas for activity in biomass deconstruction.…”