Bonding interactions in oxydiacetate and thiodiacetate cobalt(II) and nickel(II) complexes

Aleksandra Tesmar , Iwona Anusiewicz , Lech Chmurzyński


The influence of the central donor atom of the oxydiacetate and thiodiacetate ligands (oxygen and sulphur atoms, respectively) on the thermodynamic parameters for complexation reactions of the Co2+ and Ni2+ ions has been investigated using the isothermal titration calorimetry (ITC) technique and density functional theory (DFT) computations. The polarized continuum (PCM) - solvation model was employed to describe the structural factors that govern the coordination modes of the ligands (mer or fac) in the solution. The differences in the binding enthalpies of the investigated complexes were discussed based on the results obtained both from the natural bond orbital (NBO) analysis and the second-order perturbation theory.
Author Aleksandra Tesmar (FCh/DGICh/LPCC)
Aleksandra Tesmar,,
- Laboratory of Physicochemistry of Coordination Complexes
, Iwona Anusiewicz (FCh/DTCh/LQCh)
Iwona Anusiewicz,,
- Laboratory of Quantum Chemistry
, Lech Chmurzyński (FCh/DGICh/LPCC)
Lech Chmurzyński,,
- Laboratory of Physicochemistry of Coordination Complexes
Journal seriesStructural Chemistry, ISSN 1040-0400, (A 25 pkt)
Issue year2017
Publication size in sheets0.50
Keywords in Englishisothermal titration calorimetry, oxydiacetate, thiodiacetate, thermodynamic parameters, natural bond orbital analysis
ASJC Classification1606 Physical and Theoretical Chemistry; 3104 Condensed Matter Physics
Languageen angielski
LicenseOther; author's final; Uznanie Autorstwa (CC-BY); with publication
Score (nominal)25
Score sourcejournalList
ScoreMinisterial score = 25.0, 08-06-2020, ArticleFromJournal
Publication indicators WoS Citations = 3.000; Scopus SNIP (Source Normalised Impact per Paper): 2017 = 0.525; WoS Impact Factor: 2017 = 2.019 (2) - 2017=1.526 (5)
Citation count*5 (2020-08-03)
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