title: FT-IR, 1H, 13C NMR, ESI-MS and semiempirical investigation of the structures of Monensin phenyl urethane complexes with the sodium cation.
abstract: In this paper three forms of phenyl urethane of Monensin i.e. its acid form (H-MU) and its 1:1 complex with NaClO4 (H-MU-Na) and its sodium salt (Na-MU) were obtained and their structures were studied by FT-IR, (1)H and (13)C NMR, ESI MS and PM5 methods. The FT-IR data of Na-MU complexes demonstrate that the C=O urethane group is not engaged in the complexation of the sodium cation. However spectroscopic studies of H-MU-Na complex show that the structure in which this C=O urethane groups participate in the complexation is also present, but it is in the minority. The PM5 semiempirical calculations allow visualisation of all structures and determination of the hydrogen bond parameters.
authors.affiliation: Faculty of Chemistry, Department of Biochemistry, A. Mickiewicz University, Grunwaldzka 6, 60-780 Poznań, Poland. adhucz@amu.edu.pl
authors.forename: Adam
authors.initials: A
authors.lastname: Huczyński
mesh_terms: D000890:Anti-Infective Agents / Q000737:chemistry*; D002414:Cations, Monovalent / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008985:Monensin / Q000737:chemistry*; D061209:Proton Ionophores / Q000737:chemistry*; D012964:Sodium / Q000737:chemistry; D021241:Spectrometry, Mass, Electrospray Ionization; D017550:Spectroscopy, Fourier Transform Infrared; D014520:Urethane / Q000737:chemistry*
chemical_list: D000890:Anti-Infective Agents; D002414:Cations, Monovalent; D061209:Proton Ionophores; D014520:Urethane; D008985:Monensin; D012964:Sodium