A New Dinuclear Cd(II) Macrocyclic Complex of a Schiff Base Ligand: Synthesis, Characterization, NMR and Mass Spectroscopy Investigation and Ab Initio Calculations

• Published in: Journal of structural chemistry Vol. 59; no. 4; pp. 968 - 974
• Main Authors: Golbedaghi, R., Haqgu, M., Arabi, A., Golshani, Y.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01.07.2018; Springer Nature B.V
• Subjects: Angles (geometry); Atomic; Atomic/Molecular Structure and Spectra; Cadmium compounds; Chemistry; Chemistry and Materials Science; Imines; Infrared spectroscopy; Inorganic Chemistry; Ligands; Mass spectrometry; Mathematical analysis; Molecular; NMR; Nuclear magnetic resonance; Optical and Plasma Physics; Physical Chemistry; Solid State Physics; Synthesis; Schiff base; dinuclear; macrocyclic; DFT; Cd(II)
• ISSN: 0022-4766; 1573-8779
• DOI: 10.1134/S0022476618040327

In this paper we report the synthesis and characterization of a novel binuclear Cd(II) macrocyclic Schiff base complex [{CdL 22pydfp } 2 NO 3 ](ClO 4 ) 3 . [2+2] cyclocondensation of L 22py = N-(2-pyridylmethyl)-N-(2-aminoethyl)-1,2-diaminoethane and 2,6-diformyl-4-methylphenol, dfp, in the presence of Cd(NO 3 ) 2 ·4H 2 O in equimolar ratios gave a new macrocylclic complex. Resulting complex was characterized by NMR, IR spectroscopy, elemental analysis and mass spectrometry. The result of mass spectrum shows that above complex is binuclear. The observed isotopic patterns appeared in mass spectrum is confirmed with calculated patterns. In addition, a theoretical study at DFT (B3LYP) level using standard 6-31+G( d ) basis sets for ligand atoms and –21G for metals showed that pyridine rings are in the most stable geometrical isomer trans position. All bond lengths and angles were obtained from above theoretical calculations. We found that the bond lengths are in normal range.