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Conformational analysis of trans-[ReO2(pn)2]+ in aqueous solution by NMR and DFT calculations

✍ Scribed by J.S. Gancheff; C. Kremer; G. Seoane; O.N. Ventura; S. Domínguez

Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
324 KB
Volume
892
Category
Article
ISSN
0022-2860

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✦ Synopsis

In this work we report a conformational study of [Re V O 2 (pn)] 2 + (pn = 1,2-propylenediamine) in aqueous solution using experimental and theoretical approaches. The studies in aqueous solution were carried out by 1 H and 13 C NMR spectroscopy and applying the Altona's equation. Theoretically, the studies were performed by means of the Density Functional Theory (DFT) and the Gauge-Including Atomic Orbitals (GIAO) method. All 12 spatial dispositions arising from the relative orientation of the CH 3 substituents were studied. The results are consistent with the predominance of complexes with kk ligand conformation. The computation analysis shows that only the kk conformers exhibit a 1 H-signal pattern in agreement with the experimental evidence. We proposed that only two main species can predominate in an aqueous solution of {Re V O 2 [(R)-pn] 2 } + . They should have a kk conformation of the (R)-pn ligands and the energy difference (PCM (Polarizable Continuum Model) methodology) between them is only 1.5 kJ mol À1 .

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