ArticleJournal of molecular modeling2017
Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory.
Article in Journal of molecular modeling, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Structural Studies of β-Diketones and Their Implications on Biological Effects.Pharmaceuticals (Basel, Switzerland) · 2021Review
- Tautomeric equilibrium, proton affinity and mass spectrometry fragmentation of flexible hydrogen-bonded precursors and rigid [Formula: see text] fluorescent dyes.Scientific reports · 2021Article
- NMR of Natural Products as Potential Drugs.Molecules (Basel, Switzerland) · 2021Review
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5 authors.
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Abstract
The quantum theory of atoms in molecules (QTAIM) and density functional theory (DFT) calculations were employed to investigate the structure and tautomeric equilibrium of epiclusianone, a polyisoprenylated benzophenone with interesting biological activities. Two different exchange-correlation functionals were employed, namely ωB97x-D and M06-2x, including implicit solvent models (benzene and DMSO). Our results for the thermodynamic properties show that the isomer in which the H atom is bonded to the oxygen away from the benzene ring is the most stable tautomer form of the epiclusianone, thus confirming previous charge density analysis from X-ray diffraction data (Martins et al. J Braz Chem Soc 18(8):1515-1523, 22).
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