Ground- and excited-state stability of the conformers of 3,5-dinitrocatechol and its complexes with W(VI) and V(V): combined theoretical and experimental study

We performed a theoretical and experimental study of the (photo)stability of 3,5-dinitrocatechol (DNC) and its complexes with W(VI) and V(V). The investigation showed that irradiation of DNC is accompanied by a parallel proton migration from the hydroxy group to the neighboring NO 2 group, which res...

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Bibliographic Details
Published in:Journal of molecular modeling 2014-12, Vol.20 (12), p.2549-2549, Article 2549
Main Authors: Delchev, V. B., Gavazov, K. B., Shterev, I. G.
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Molecular Medicine
Original Paper
Theoretical and Computational Chemistry
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Summary:We performed a theoretical and experimental study of the (photo)stability of 3,5-dinitrocatechol (DNC) and its complexes with W(VI) and V(V). The investigation showed that irradiation of DNC is accompanied by a parallel proton migration from the hydroxy group to the neighboring NO 2 group, which results in a large Stokes shift of the absorption and emission bands. It was found that W(VI) forms a more stable 1:2 complex than V(V). The complex is stable even under UV irradiation. The most stable W VI (DNC) 2 conformer is comprised of two mutually perpendicular DNC molecules as ligands.
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-014-2549-1