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Updated: Aug 11, 2026

Synthesis of Indoxyl-glycosides for Detection of Glycosidase Activities
Published on: May 27, 2015
Substitution and chemical environment effects on the absorption spectrum of indigo
Denis Jacquemin1, Julien Preat, Valérie Wathelet
1Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, Namur, Belgium. denis.jacquemin@fundp.ac.be
Abstract:
The UV/visible spectra of a series of indigo derivatives have been evaluated by using ab initio methods. The combination of the Polarizable continuum model for estimating bulk solvent effects with the TD-B3LYP6-311 + G(2d,p)B3LYP6-311G(d,p) level of approximation, leads to an accurate description of the wavelength of maximum absorption of indigoids compounds. Using this procedure, we have assessed the effects of both the surroundings (solvent and solid state) and the substitution pattern. For the latter, we obtained a mean absolute deviation of only 7 nm (0.02 eV) compared to experiment, for a set of 86 molecules/solvents.
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