Vibrational spectroscopic studies, theoretical aspects, and X-ray analysis of xanthenodiones (1,8-dioxooctahydroxanthenes)

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dc.creatorSilva, Milene Lopes da
dc.creatorTeixeira, Róbson Ricardo
dc.creatorOliveira, Fabricio Marques de
dc.creatorGuimarães, Luciano de Moura
dc.creatorMartins, Felipe Terra
dc.date.accessioned2023-11-20T15:20:31Z
dc.date.available2023-11-20T15:20:31Z
dc.date.issued2020
dc.description.abstractCompounds containing a pyran moiety fused to two cyclohexen-2-one rings are collectively called xanthenodiones (1,8-dioxooctahydroxanthenes). With the aim of increasing the knowledge about the structures of xanthenodiones, in the present investigation two xanthenodiones, namely 9-(4-hydroxy-3-methoxyphenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione (1) and 9-(4-hydroxyphenyl)-3,6-diisopropyl 3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione (2), were synthesized. Their structures were investigated by nuclear magnetic resonance, single-crystal X-ray diffraction, infrared (IR), and Raman spectroscopy techniques along with mass spectrometry. In addition, a computational study was carried out involving vibrational spectroscopy, which allowed us to assign vibrational modes and their shifts as lattice environment. Even though compound 2 has two stereocenters, it crystallized in a centrosymmetric space group (P21/c) as expected from its achiral synthesis. This compound also crystallized as monohydrate and the presence of water molecule did not change the conformation of the target compounds.
dc.identifier.citationSILVA, Milene Lopes da et al. Vibrational spectroscopic studies, theoretical aspects, and X-ray analysis of xanthenodiones (1,8-dioxooctahydroxanthenes). Journal of Heterocyclic Chemistry, Bangalore, v. 58, n. 3, p. 777-792, 2021. DOI: 10.1002/jhet.4214. Disponível em: https://onlinelibrary.wiley.com/doi/10.1002/jhet.4214. Acesso em: 14 nov. 2023.
dc.identifier.doi10.1002/jhet.4214
dc.identifier.issne- 1943-5193
dc.identifier.issn0022-152X
dc.identifier.urihttps://onlinelibrary.wiley.com/doi/10.1002/jhet.4214
dc.language.isoeng
dc.publisher.countryOutros
dc.publisher.departmentInstituto de Química - IQ (RMG)
dc.rightsAcesso Restrito
dc.titleVibrational spectroscopic studies, theoretical aspects, and X-ray analysis of xanthenodiones (1,8-dioxooctahydroxanthenes)
dc.typeArtigo

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