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RESEARCH PRODUCT
Experimental and theoretical studies on the electronic spectra of indole-3-acetic acid and its anionic and protonated species
J. SinghJ. SilberCarlos A. PonceF. Tomas-vertMario R. EstradaJ. Anunciattasubject
chemistry.chemical_classificationChemistryCarboxylic acidOrganic ChemistryProtonationElectronic structureMolecular electronic transitionAnalytical ChemistryInorganic ChemistryCNDO/2Organic chemistryPhysical chemistryMolecular orbitalSolvent effectsMINDOSpectroscopydescription
Abstract The geometrical and electronic structure of indole-3-acetic acid (IAH) have been investigated using the MINDO/3 molecular orbital method, the geometries being optimized by Rinaldi's method. The UV spectrum of IAH has been recorded in different solvents. The corresponding spectra of IAH + 2 and IA − were also respectively obtained, from IAH in different H 2 SO 4 /water mixtures and NaOH solutions. The agreement of experimental spectra with the ones theoretically calculated by the CNDO/M-Cl method after optimization of the κ parameter, is discussed. The p K a values of IAH have also been determined from the IAH + 2 spectra and are compared with literature data.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1991-06-01 | Journal of Molecular Structure |