2021
DOI: 10.1021/acsomega.1c04051
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Substituent Effects on the Basicity of Patriscabrin A and Lettucenin A: Evolution Favors the Aromatic?

Abstract: Basicities for derivatives of patriscabrin A and lettucenin A were calculated with density functional theory. A significant correlation is observed between the basicity and Hammett σ parameters. Protonation increases the aromatic character of the cyclic moieties of each natural product. The naturally occurring structures are predicted to be the most aromatic.

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Cited by 2 publications
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“…Basicities were computed by using the proton transfer equilibrium equation (eq ) and a formula based on electronic energies (eq ). Relative basicity values ( B ) obtained from this method establish a reasonable sense of relative basicity for various R-substituted fragmented products (FPs). …”
Section: Methodsmentioning
confidence: 99%
“…Basicities were computed by using the proton transfer equilibrium equation (eq ) and a formula based on electronic energies (eq ). Relative basicity values ( B ) obtained from this method establish a reasonable sense of relative basicity for various R-substituted fragmented products (FPs). …”
Section: Methodsmentioning
confidence: 99%