Abstract
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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
