Promising synthetic auxins from alkylphenols: a DFT study

Danila V. Mizin; Stepan V. Vorobyev; Vladimir N. Koshelev

doi:10.1117/12.3016533

19 January 2024 Promising synthetic auxins from alkylphenols: a DFT study

Danila V. Mizin, Stepan V. Vorobyev, Vladimir N. Koshelev

Proceedings Volume 12986, Third International Scientific and Practical Symposium on Materials Science and Technology (MST-III 2023); 129860A (2024) https://doi.org/10.1117/12.3016533
Event: Third International Scientific and Practical Symposium on Materials Science and Technology (MST-III 2023), 2023, Dushanbe, Tajikistan

Abstract

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.

(2024) Published by SPIE. Downloading of the abstract is permitted for personal use only.

Citation Download Citation

Danila V. Mizin, Stepan V. Vorobyev, and Vladimir N. Koshelev "Promising synthetic auxins from alkylphenols: a DFT study", Proc. SPIE 12986, Third International Scientific and Practical Symposium on Materials Science and Technology (MST-III 2023), 129860A (19 January 2024); https://doi.org/10.1117/12.3016533

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