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1 article(s) from Silva, Daniela Rodrigues

Conformational preferences of fluorine-containing agrochemicals and their implications for lipophilicity prediction

Daniela Rodrigues Silva,
Joyce K. Daré and
Matheus P. Freitas

Beilstein J. Org. Chem. 2020, 16, 2469–2476, doi:10.3762/bjoc.16.200

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Graphical Abstract

Figure 1: Chemical structure of penoxsulam (I) and the main staggered conformations along the two F–C–C–O tor...

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Figure 2: Optimized structures of conformers I_gg (left), I_ag (middle), and I_ga (right), along with the relati...

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Figure 3: Energy profile for the rotation around the C–C(F) bond and NBO analysis project onto the φ_{O–C–C–H} t...

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Figure 4: Chemical structure of the agrochemicals I–VII analyzed herein.

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Figure 5: Correlation between the experimental log P of agrochemicals I–VII and a) dipole moment (for I, μ is...

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Figure 6: Chemical structure of the compounds 1–11 analyzed herein.

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Figure 7: Correlation between the experimental log P of compounds 1–11 and a) dipole moment (for 7, 9, and 10...

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Published 05 Oct 2020

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