About: Experimental isolation and spectroscopic characterization of squamocin acetogenin combining FT-IR, FT-Raman and UV

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About: Experimental isolation and spectroscopic characterization of squamocin acetogenin combining FT-IR, FT-Raman and UV–Vis spectra with DFT calculations Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : wasabi.inria.fr associated with source document(s)

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type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Experimental isolation and spectroscopic characterization of squamocin acetogenin combining FT-IR, FT-Raman and UV–Vis spectra with DFT calculations
Creator	Hidalgo, A Ruiz, José Alvarez, P Alvarez, Patricia Bongiorno, Patricio Bongiorno, S Brandán, Brandán, S Brandán, Silvia Iramain, Maximiliano Iramain, P Leyton Bongiorno, Patricio Neske, Adriana Neske, M Ruiz Hidalgo, José
Source	Elsevier; Medline; PMC
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 located on the O atoms of three rings and of OH bonds belonging to side chain, in agreement with the higher charges values evidenced on these O atoms while electrophilic regions are predicted on the H atoms of OH groups. High stabilities of squamocin in both media was revealed by AIM studies while only in methanol solution by NBO calculations. The expansion of volume and the higher dipole moment in methanol suggest a clear solvation of squamocin by solvent molecules. Gap values have evidenced that squamocin is most reactive in methanol while that its large aliphatic chain produces an increases the reactivity of this γ-lactone, as compared with ascorbic acid lactone. Reasonable concordances among the predicted UV–visible and IR, Raman spectra with the corresponding experimental ones were found.
has issue date	2020-06-08(xsd:dateTime)
bibo:doi	10.1016/j.molstruc.2020.128610
bibo:pmid	32536722
has license	no-cc
sha1sum (hex)	6463a09d126dd20eacd937bc9a0c33adb05c46f6
schema:url	https://doi.org/10.1016/j.molstruc.2020.128610
resource representing a document's title	Experimental isolation and spectroscopic characterization of squamocin acetogenin combining FT-IR, FT-Raman and UV–Vis spectra with DFT calculations
has PubMed Central identifier	PMC7279733
has PubMed identifier	32536722
schema:publication	J Mol Struct
resource representing a document's body	covid:6463a09d126dd20eacd937bc9a0c33adb05c46f6#body_text
is schema:about of	named entity 'doi' covid:arg/6463a09d126dd20eacd937bc9a0c33adb05c46f6 named entity 'Molecular' named entity 'DFT' named entity 'spectra' named entity 'UV-Vis' named entity 'Journal of Molecular Structure' named entity 'acetogenin' named entity 'doi' named entity 'FT-Raman' named entity 'FT-IR' named entity 'spectroscopic characterization' named entity 'DFT' named entity 'spectroscopic characterization' named entity 'nucleophilicity' named entity 'AIM' named entity 'Raman spectra' named entity 'Raman' named entity 'electrophilic' named entity 'atoms in molecules' named entity 'furan' named entity 'hybrid functional' named entity 'nucleophilicity' named entity 'antimicrobial' named entity 'molecule' named entity 'ascorbic acid' named entity 'integral equation' named entity 'heroin' named entity 'dihedral' named entity 'NBO' named entity 'ascorbic acid' named entity 'acetogenin' named entity 'C=O' named entity 'B3LYP' named entity 'methanol' named entity 'critical points' named entity 'electrostatic potential' named entity 'heroin' named entity 'gas phase' named entity 'total energy' named entity 'B3LYP' named entity 'benzothiazole' named entity 'gas phase' named entity 'methanol' named entity 'corrosion' named entity 'solvation' named entity 'antimicrobial' named entity 'bond angles' named entity 'Gaussian 09' named entity 'solute' named entity '220 nm' named entity 'COVID-19' named entity 'potential energy surface' named entity 'MeOH' named entity 'lactone ring' named entity 'bond lengths' named entity 'B3LYP' named entity 'gas phase' named entity 'B3LYP' named entity 'electron density' named entity 'methanol' named entity 'UV-Visible spectrum' named entity 'hybrid functional' named entity 'gas phase' named entity 'lactone ring' named entity 'CH 3' named entity 'inter-molecular'

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