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Updated: Mar 26, 2026
Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
Interactions fulvate-metal (Zn²⁺, Cu²⁺ and Fe²⁺): theoretical investigation of thermodynamic, structural and
Alexandre C Bertoli1, Jerusa S Garcia2, Marcello G Trevisan2
1Instituto de Química, Universidade Federal de Alfenas, UNIFAL, Alfenas, MG, 37130-000, Brazil. bertolialexandre@yahoo.com.br.
Abstract:
The use of theoretical calculation to determine structural properties of fulvate-metal complex (zinc, copper and iron) is here related. The species were proposed in the ratio 1:1 and 2:1 for which the molecular structure was obtained through the semi-empirical method PM6. The calculation of thermodynamic stability ([Formula: see text]) predicted that the iron complex were more exo-energetic. Metallic ions were coordinated to the phtalate groups of the model-structure of fulvic acid Suwannee River and the calculations of vibrational frequencies suggested that hydrogen bonds may help on the stability of the complex formation.
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