Abstract
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•2-AgBL was described by theoretical method of DFT/B3LYP.•Stable structures (monomer & dimer) were found in the aqueous phase by PES scan.•Solvent effects on MEP, FMOs, Fukui functions, and UV–Vis absorptions.•LOL and ELF maps was obtained for electronic properties.•Non-covalent interaction was performed by QTAIM and RDG-plot.
The 2-Acetyl-gamma-butyrolactone (2-AgBL) was characterized by quantum computational studies with DFT approaches. A relaxed PES scan was employed in this study to determine the order of stability conformations in the vacuum and aqueous phases, and then dimerization for the stable conformer was done in water phase. The molecular structure and geometries of monomer, as well as a dimer for the stable conformer were obtained, and they were confirmed by theoretical IR spectroscopy. The ELF, LOL, QTAIM and NCI-RDG techniques are utilized to explore weak donor strong acceptor (CH···OC) type hydrogen bonds and other non-covalent interactions in dimer. The stability of compound was internally assessed by the NBO analysis in different mediums. On the gas and solvent phases: UV–Vis absorptions, Molecular Electrostatic potentials, global reactive parameters (FMOs), and Fukui Functions analysis were also performed in this study. A Solute-solvent interaction center was found in the water solvent for 2-AgBL.