Structural investigation of a new complex of N-allylamide of Monensin A with strontium perchlorate using X-ray, FT-IR, ESI MS and semiempirical methods

Abstract: For the first time the structure of the complex formed between N-allylamide of monensin A (M-AM2) and divalent cation (Sr2+) has been studied by X-ray crystallography and FT-IR spectroscopy. The crystal structure of this complex contains one Sr2+ cation coordinated by six O atoms of M-AM2 molecule, one oxygen atom of the perchlorate anion and the nitrogen atom of the acetonitrile molecule. The M-AM2 molecule is additionally tied by an intramolecular hydrogen-bonded chain [O(3)H⋯O(9)H⋯O(10)H⋯O(1)e crystal data, FT-IR spectra and semiempirical calculations show that the oxygen atom of the amide group is not involved in the coordination of the Sr2+ cation. In the gas phase the formation of two types of (M-AM2+Sr)2+ and (M-AM2+Sr+ClO4)+ complexes is detected using ESI mass spectrometry and their structures are visualized by PM5 semiempirical calculations. [Copyright &y& Elsevier]