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
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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 NO2 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 WVI(DNC)2 conformer is comprised of two mutually perpendicular DNC molecules as ligands.
KeywordsBLYP calculations CC2 calculations Complexes 3,5-Dinitrocatechol Photostability
The authors thank Prof. Petko Ivanov [Institute of Organic Chemistry, Bulgarian Academy of Sciences (BAS)] for the given computational quota and technical support for the CC2 calculations (Linux-cluster MADARA), project RNF01/0110. We thank also Associate Prof. Dr Timcheva and Assistant Professor Nadya Kyuchukova (Institute of Organic chemistry, BAS) for registration of the fluorescence spectra, and Mrs. Neda Danova (University of Plovdiv, Dept. Analytical Chemistry) for experimental registration of the UV spectra.
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