Thirunavukkarasu, M.’s team published research in Computational & Theoretical Chemistry in 1208 | CAS: 517-23-7

Computational & Theoretical Chemistry published new progress about 517-23-7. 517-23-7 belongs to esters-buliding-blocks, auxiliary class Tetrahydrofuran,Ketone,Ester, name is 3-Acetyldihydrofuran-2(3H)-one, and the molecular formula is C3H9ClOS, Application of 3-Acetyldihydrofuran-2(3H)-one.

Thirunavukkarasu, M. published the artcileTheoretical conformations studies on 2-Acetyl-gamma-butyrolactone structure and stability in aqueous phase and the solvation effects on electronic properties by quantum computational methods, Application of 3-Acetyldihydrofuran-2(3H)-one, the publication is Computational & Theoretical Chemistry (2022), 113534, database is CAplus.

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 mol. structure and geometries of monomer, as well as a dimer for the stable conformer were obtained, and they were confirmed by theor. IR spectroscopy. The ELF, LOL, QTAIM and NCI-RDG techniques are utilized to explore weak donor strong acceptor (C-H···O=C) type hydrogen bonds and other non-covalent interactions in dimer. The stability of compound was internally assessed by the NBO anal. in different mediums. On the gas and solvent phases: UV-Vis absorptions, Mol. Electrostatic potentials, global reactive parameters (FMOs), and Fukui Functions anal. were also performed in this study. A Solute-solvent interaction center was found in the water solvent for 2-AgBL.

Computational & Theoretical Chemistry published new progress about 517-23-7. 517-23-7 belongs to esters-buliding-blocks, auxiliary class Tetrahydrofuran,Ketone,Ester, name is 3-Acetyldihydrofuran-2(3H)-one, and the molecular formula is C3H9ClOS, Application of 3-Acetyldihydrofuran-2(3H)-one.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics