Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/48540
Título: Conformational preferences of fluorine-containing agrochemicals and their implications for lipophilicity prediction
Palavras-chave: Dipole moment
Fluorinated compounds
Gauche effect
Herbicides
Log P
Defensivos agrícolas
Momento dipolar
Compostos fluorados
Efeito Gauche
Herbicidas
Data do documento: Out-2020
Editor: Beilstein-Institut
Citação: SILVA, D. R.; DARÉ, J. K.; FREITAS, M. P. Conformational preferences of fluorine-containing agrochemicals and their implications for lipophilicity prediction. Beilstein Journal of Organic Chemistry, Frankfurt am Main, v. 16, p. 2469-2476, 2020. DOI: https://doi.org/10.3762/bjoc.16.200.
Resumo: Molecular polarity governs lipophilicity, which in turn determines important agrochemical and environmental properties, such as soil sorption and bioconcentration of organic compounds. Since the C–F bond is the most polar in organic chemistry, the orientation of fluorine substituents originating from the rotation around C–C(F) bonds should affect the polarity and, consequently, the physicochemical and biological properties of fluorine-containing agrochemicals. Accordingly, this study aims to determine the most likely conformers of some fluorine-containing agrochemicals and to correlate their molecular dipole moments with the respective n-octanol/water partition coefficients (log P), in order to investigate the dependence of the lipophilicity with the molecular conformation.
URI: http://repositorio.ufla.br/jspui/handle/1/48540
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