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Ab initio Hartree-Fock investigation of 2-methylindole-3-acetic acid

Ramek, Michael; Tomić, Sanja (2004) Ab initio Hartree-Fock investigation of 2-methylindole-3-acetic acid. Croatica Chemica Acta, 77 (1-2). pp. 371-376. ISSN 0011-1643

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The potential energy surface (PES) of 2-methylindole-3-acetic acid (2-Me-IAA) has been investigated via RHF/6-31G* and RHF/6-31++G** calculations. With both basis sets, only three symmetry unique local minima with syn orientation of the COOH group are contained in the PES. A network of reaction paths connects these energy minima. One symmetry unique energy minimum has an extremely low barrier to the adjacent global minimum. Comparison with unsubstituted IAA and its alkylated as well as halogenated derivatives substituted at positions 4, 5, 6, and 7 shows that the PES of 2-Me-IAA is quite different. This is in accord with its significantly lower auxin activity and weaker binding to auxin binding protein 1 (ABP1).

Item Type: Article
Uncontrolled Keywords: auxin; substituent effect; shape of potential energy surface; indole-3-acetic acid; auxin-binding protein-1; 4-chloroindolyl-3-acetic acid; biological-activity; conformational-analysis; indoleacetic acids; immature seeds; pisum sativum; methyl-ester; identification; growth
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Division of Physical Chemistry
Project titleProject leaderProject codeProject type
Struktura i dinamika (bio)molekulaBiserka Kojić-Prodić0098036MZOS
Depositing User: Sanja Tomić
Date Deposited: 14 Nov 2013 12:57

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