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Quantum chemical conformational analysis of the auxin phytohormone 4-methyl-3-indole acetic acid

✍ Scribed by Michael Ramek; Sanja Tomić

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 169 KB
Volume: 75
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)75:6<1003::aid-qua4>3.0.co;2-v

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✦ Synopsis

The potential energy surface of 4-methyl-3-indole acetic acid IAA was investigated via RHFr6-31G* calculations. Five symmetry-unique local minima with syn-periplanar orientation of the COOH group are present. In contrast, unsubstituted IAA and 4-Cl-IAA have only four such minima. The shape of the energy surface is different in all three cases, and that of 4-Me-IAA is found to contain elements of both Ž reference compounds. Semiempirical energy surfaces AM1, PM3, MNDO, and . MINDOr3 , which were determined too, differ significantly among each other and from Ž . the restricted Hartree᎐Fock RHF one.

📜 SIMILAR VOLUMES

Comparative ab initio SCF conformational

Comparative ab initio SCF conformational study of 4-chloro-indole-3-acetic acid and indole-3-acetic acid phytohormones (auxins)

✍ Michael Ramek; Sanja Tomić; Biserka Kojić-Prodić 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 516 KB

An ab initio conformational analysis of 4-chloroindole-3-acetic acid was performed at the RHF/6-311G \* \* level. The mirror symmetrical conformer (in which the indole ring is coplanar with the COOH group) is most stable; next in energy are the two conformers with the C-COOH fragment perpendicular t