engleski

Cobalt(II) and nickel(II) complexes with N-benzyl- and N-(p-nitrobenzyl)iminodiacetic acids. Structural and vibrational spectroscopic characterization and DFT study

The reactions of N-benzyliminodiacetic acid (BnidaH2) and N-(para-nitrobenzyl)iminodiacetic acid (p-NO2BnidaH2) with cobalt(II) and nickel(II) acetate in aqueous solutions were performed. Three new complexes [Co(Bnida)(H2O)3] ∙ H2O (1a ∙ H2O), [Co(p-NO2Bnida)(H2O)3] ∙ ½H2O (2a ∙ ½H2O) and [Ni(p-NO2Bnida)(H2O)3] ∙ ½H2O (2b ∙ ½H2O) were prepared and characterized by infrared spectroscopy and thermal analysis (TG/DTA). The molecular and crystal structures of 1a ∙ H2O and 2b ∙ ½H2O were determined by X-ray crystallography. The octahedral coordination environments around the Co(II) ion in 1a and Ni(II) ion in 2b consist of an O, N, O'-tridentate N-arylalkyliminodiacetate ion and three water molecules, resulting in the formation of fac-isomers in both cases. The molecular geometry and infrared spectra of these three complexes, together with previously synthesized and characterized complex [Ni(Bnida)(H2O)3] ∙ H2O (1b ∙ H2O) are studied by DFT calculations using BP86/6-311G(d, p) and mPW1PW91/6-311G(d, p) computational model.

cobalt(II) ; nickel(II) ; iminodiacetate ; IR spectroscopy ; X-ray structure determination ; DFT geometry and vibrational calculation

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