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Ab initio Hartree-Fock Investigation of 2-Methylindole-3-acetic Acid
; Institut für Physikalische und Theoretische Chemie, Technische Universität, A-8010 Graz, Austria
; Institut Ruđer Bošković, P. O. BOX 180, HR-10002 Zagreb, Croatia
Puni tekst: engleski, pdf (155 KB)
Ramek, M., Tomić, S. (2004). Ab initio Hartree-Fock Investigation of 2-Methylindole-3-acetic Acid. Croatica Chemica Acta, 77(1-2), 371-376. Preuzeto s https://hrcak.srce.hr/102730
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).
auxin; substituent effect; shape of potential energy surface; indole-3-acetic acid
Hrčak ID: 102730
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