Akademik Veri Yönetim Sistemi
6th TURKISH NATIONAL CRYSTALLOGRAPHY MEETING, Giresun, Türkiye, 17 - 19 Mayıs 2026, ss.17, (Özet Bildiri)
Both single crystal X-ray crystallography and NMR spectroscopy are powerful techniques to determine
the molecular structure of compounds. If one method alone is insufficient, another method may be helpful in
elucidating the molecular structure. Here, we presented two examples of metal complexes in terms of crystal
structure-NMR spectrum correlations. The crystallographic refinement studies of trans-[Pt(H)(sac)(PPhCy2)2] and
trans-[Pt(H)(sac)(PCy3)2] initially resulted in corresponding tri-coordinate Pt(II) complexes, excluding the coordination
of the hydride ion (H–), probably due to relatively low electron density. Although no hydride salt was used in the
synthesis of these Pt(II) complexes, the formation and coordination of the hydride ion in both complexes were confirmed
by 1H NMR spectra with a triplet at ca. –18 ppm, so that the hydrate ion was crystalographically located with
the help of the NMR data as a Pt–H bond to complete the coordination number of 4. The other example is the Zn(II)
complexes of 5-fluorouracil (5-FU), namely [Zn(5-FU)2(bpyma)]×2H2O and [Zn(5-FU)2(terpy)]×H2O. 5-FU shows
tautomerism in solution, and usually coordinates to metal ions through the N3 donor site. However, the two 5-FU
ligands in these Zn(II) complexes exhibit the linkage isomerism: one is coordinated via the N3 site, while the other
one through the N1 site. The linkage isomerism for 5-FU was first observed in these complexes and well-established
by X-ray crystallography. Additionally, the two well-separated signals in the 19F NMR spectra of both complexes
further confirmed the coordination of the tautomeric forms of 5-FU.