B. Koleva, T. Kolev, S. Zareva
Apr 17, 2007
Citations
2
Influential Citations
26
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract The dipeptide alanylphenylalanine ( H-Ala-Phe-OH ), its hydrochloride ( HCl × H-Ala-Phe-OH ) and Au(III)-complex have been characterized structurally. Quantum chemical DFT and ab initio calculations, solid-state linear-dichroic infrared (IR-LD) spectroscopy and 1 H and 13 C NMR data were employed. The results are confirmed by a single crystal X-ray diffraction analysis of HCl × H-Ala-Phe-OH . The coordination with Au(III) is supported by data from MS, TGV, DSC methods and by elemental analysis. The H-Ala-Phe-OH coordinates in a bidentate manner via an O-atom of the COO − -group and N-amide nitrogen, after a previous deprotonation of the NH-group has taken place. Two Cl − ions are attached to the metal center as terminal ligands, yielding a completely planar geometry for the AuNOCl 2 chromophor in the mononuclear [Au(( H-Ala-Phe-OH )H −1 )Cl 2 ] complex.