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Kolekcje
Inne
Correlation between computer models of structure of 5-sulfosalicylato Zr(IV) phthalocyanine with results obtained by NMR, ESI-MS and UV-Vis spectra.
Autorzy
Rok wydania
2010
Czasopismo
Numer woluminu
32
Strony
1193-1201
DOI
10.1016/j.optmat.2010.03.030
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The structure of the complex of 5-sulfasalicilato zirconium (IV) phthalocyanine was studied with 1D, 2D 1H NMR and 1H–14N NMR spectroscopy and electro spray ionization mass spectrometry (ESI-MS). The computer models of this complexes was created with program HyperChem 7.0. The strong correlation between geometrically optimized molecule structure and location of characteristic signals in NMR spectra was observed. The ability of the metal in this complex for extra coordination of solvent molecules was confirmed by ESI-MS spectra and computer optimization of the structure of this complex with extra coordinated solvent ligand. Also the type of dimerization of complexes in water solution, that was confirmed by UV–Vis absorption and emission spectra, was founded with the aid of computer energy optimization of geometry of dimer system.
Słowa kluczowe
Phthalocyanine Zirconium (IV), Axial substitution, Geometry optimization, spectroscopy
Adres publiczny
https://doi.org/10.1016/j.optmat.2010.03.030
Strona internetowa wydawcy
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