title: Interactions fulvate-metal (Zn²⁺, Cu²⁺ and Fe²⁺): theoretical investigation of thermodynamic, structural and spectroscopic properties.
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.
authors: Instituto de Química, Universidade Federal de Alfenas, UNIFAL, Alfenas, MG, 37130-000, Brazil. bertolialexandre@yahoo.com.br.
authors: Alexandre C
authors: AC
authors: Bertoli
authors: Instituto de Química, Universidade Federal de Alfenas, UNIFAL, Alfenas, MG, 37130-000, Brazil.
authors: Jerusa S
authors: JS
authors: Garcia
authors: Instituto de Química, Universidade Federal de Alfenas, UNIFAL, Alfenas, MG, 37130-000, Brazil.
authors: Marcello G
authors: MG
authors: Trevisan
authors: Departamento de Química, Universidade Federal de Lavras, Lavras, MG, 37200-000, Brazil.
authors: Teodorico C
authors: TC
authors: Ramalho
authors: Departamento de Química, Universidade Federal de Lavras, Lavras, MG, 37200-000, Brazil.
authors: Matheus P
authors: MP
authors: Freitas
mesh_terms: D001578:Benzopyrans / Q000737:chemistry*; D056831:Coordination Complexes / Q000737:chemistry*; D003300:Copper / Q000737:chemistry*; D006860:Hydrogen Bonding; D006863:Hydrogen-Ion Concentration; D007501:Iron / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D013816:Thermodynamics; D015032:Zinc / Q000737:chemistry*
chemical_list: D001578:Benzopyrans; D056831:Coordination Complexes; D003300:Copper; D007501:Iron; D015032:Zinc; C005023:fulvic acid
keywords: Fulvic Acid; Metallic complex; PM6; Theoretical Calculation