Журнал "Макрогетероциклы"

G. S. Zabrodina,^@ M. A. Katkova, E. V. Baranov, G. Yu. Zhigulin, and S. Yu. Ketkov

G.A. Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences, 603905 Nizhny Novgorod, Russia

^@Corresponding author E-mail: kudgs@mail.ru

Dedicated to Professor Dieter Wöhrle on the occasion of his 80th Birthday

DOI: 10.6060/mhc190866z

Macroheterocycles 2019 12(3) 300-306

Polynuclear metallamacrocyclic complexes named as metallacrowns are considered as a promising exceptional class of macroheterocyclic compounds that structurally resembles crown ethers. In this communication, we report a general synthetic approach and characterization of the first metallamacrocyclic Bi(III)-Cu(II) 15-MC-5 complex derived from pyrazinohydroxamic acid. The molecular and crystal structures of complex were determined from single-crystal X-ray diffraction studies. The single‐crystal structure reveals the classic metallamacrocyclic 15‐MC‐5 configuration. The Bi(III) ion is located at the center of the 15‐MC‐5 ring consisting of five [Cu(II)-N–O] repeat units. Detailed NBO and QTAIM studies based on DFT calculations were carried out for {Bi[15-MC_Cu(II)Pyzha-5]}³⁺ species.