Experimental isolation and spectroscopic characterization of squamocin acetogenin combining FT-IR, FT-Raman and UV-Vis spectra with DFT calculations.

ABSTRACT: Squamocin, an annonaceous acetogenin has been experimentally isolated and characterized in the solid state using the FT-IR and FT-Raman spectra and in methanol solution by UV-visible spectrum. The main bands observed were assigned combining the IR and Raman spectra with hybrid functional B3LYP/6-31G∗ calculations. Structural, electronic and topological properties were predicted at the same level of theory for the most stable conformer of squamocin in gas phase and methanol solution. A corrected solvation energy value of -147.54 kJ/mol was predicted for squamocin in methanol while the atomic population natural (NPA) charges evidence higher values on O atoms of R2 and R3 rings, as compared with the corresponding to lactone ring. Mapped MEP surfaces suggest that nucleophilic regions are locat

SUBMITTER: Hidalgo JR 

PROVIDER: S-EPMC7279733 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature