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- W2016384401 abstract "Abstract The conformational behaviour of several biologically relevant hydroxycinnamic systems – ferulic acid and its methyl, ethyl, propyl and butyl esters – was studied by quantum mechanical calculations, at the DFT level. A full geometry optimisation was carried out, as well as a Fourier analysis of the main internal rotations within these molecules. The geometrical preferences of these compounds result from a balance between the stabilising resonance and hydrogen bonding effects and the destabilising non-bonding repulsions, the most stable conformers displaying an s-cis conformation and hydroxyl/methoxyl substituent groups coplanar to the aromatic ring. The results thus obtained allow a better understanding of the well recognised in vitro and in vivo antioxidant and growth-inhibiting properties of this type of phenolic systems." @default.
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- W2016384401 date "2009-11-01" @default.
- W2016384401 modified "2023-09-23" @default.
- W2016384401 title "Conformational behaviour of biologically active ferulic acid derivatives" @default.
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- W2016384401 doi "https://doi.org/10.1016/j.theochem.2009.07.032" @default.
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