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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 |
Aparece nas coleções: | DQI - Artigos publicados em periódicos |
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ARTIGO_Conformational preferences of fluorine-containing agrochemicals and their implications for lipophilicity prediction.pdf | 2,04 MB | Adobe PDF | Visualizar/Abrir |
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