Auxins are important class of bioactive compounds, regulating plant growth. They are used as herbicides and components of nutrient mixtures for microclonal propagation. There are many suggested synthetic compounds with auxin-like activity; one of the most widely-applied is phenoxyacetic acids. Usually they are based on halogenated phenols, but alkylphenols are much less known for these purposes. In this work, we have estimated the basic properties of alkylphenoxyacetic acids by quantum-chemical calculations with DFT B3LYP method. We considered several acids based on dimethyl-, trimethyl-, tert-butyl- chlorinated phenols, chlorinated thymol and carvacrol with comparison to commercial available herbicide 2-methyl-4-chlorophenoxyacetic acid (MCPA) and revealed that (4-chloro-3,5- dimethylphenoxy)acetic acid is the most promising compound with optimal characteristics for possessing auxin-like activity.
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