Complexes of NiII, CoII, ZnII, and CuII with Promising Anti-Tuberculosis Drug: Solid-State Structures and DFT Calculations

Four new NiII, CoII, ZnII, and CuII complexes with the promising anti-tuberculosis drug (E/Z)-N′-((5-Hydroxy-3,4-bis(hydroxymethyl)-6-methylpyridin-2-yl)methylene)-isonicotino-hydrazide (LH) were synthesized characterized by structural methods: single-crystal X-ray diffraction, vibrational spectroscopy, mass spectrometry. The ZnII metal ions form only amorphous phases various morphologies according to spectrometry IR spectroscopy. forms a crystalline 1D coordination polymer relative formula {[CuLCl]·0.5H2O}∞1. Even though LH ligand in state includes mixture of E-/Z-isomers, tautomeric iminol E-/Z-form is coordinated crystal. copper(II) complex crystallizes monoclinic P21/n space group corresponding cell parameters = 16.3539(11) Å, b 12.2647(6) c 17.4916(10) Å; α 90°, β 108.431(7)°, γ 90°. DFT calculations showed that Z-isomer solution has lowest formation energy due intramolecular hydrogen bonds. According quantum chemical calculations, environment atom during transfer molecule into remains same as crystal, except for polymeric bond, namely, distorted trigonal bipyramidal. Some investigated can be used effective sensors biosystems.