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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

12 Issues per year

IMPACT FACTOR 2016: 1.012

CiteScore 2016: 0.99

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Volume 222, Issue 8-9


Ortho-Nitrobenzaldehyde 1:1 Water Complexes. The Influence of Solute Water Interactions in the Vertical Excited Spectrum

Veronica Leyva / Ines Corral / Leticia Gonzalez
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zpch.2008.5387


The intermolecular hydrogen bonding interaction of a water molecule with the caging group ortho-nitrobenzaldehyde (o-NBA) has been studied by means of quantum mechanical methods. The o-NBA chromophore presents two functional groups, NO2 and CHO, interconnected by an intramolecular hydrogen bond. Both groups compete for the interaction with the solvent molecule, leading to eleven possible stable isomers that are very close in energy. The effect of the binding water on the electronic properties of o-NBA has been analyzed in structural terms as well as using the atoms-in-molecules theory of Bader. Binding energies for all complexes are reported, and in general they range from 5 to 13 kJ/mol. Special attention has been paid to the effect of the water molecule on the vertical excitation energies of o-NBA. Upon water complexation the absorption spectrum of o-NBA shifts to higher energies and it is characterized by three bands of comparable intensities as those recently measured for o-NBA in gas phase.

Keywords: Ortho-Nitrobenzaldehyde; Water Complexes; Hydrogen Bonding Interaction

About the article

* Correspondence address: Institut für Physikalische Chemie, Friedrich-Schiller-Universität , Helmholtzweg 4, 07743 Jena, Deutschland,

Published Online: 2009-09-25

Published in Print: 2008-08-01

Citation Information: Zeitschrift für Physikalische Chemie, Volume 222, Issue 8-9, Pages 1263–1278, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2008.5387.

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