Interactions fulvate-metal (Zn2+, Cu2+ and Fe2+): theoretical investigation of thermodynamic, structural and spectroscopic properties
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- 作者：Alexandre C. Bertoli ; Jerusa S. Garcia ; Marcello G. Trevisan…
- 关键词：Metallic complex ; Fulvic Acid ; Theoretical Calculation ; PM6
- 刊名：Biometals
- 出版年：2016
- 出版时间：April 2016
- 年：2016
- 卷：29
- 期：2
- 页码：275-285
- 全文大小：1,653 KB
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Jerusa S. Garcia (1)
Marcello G. Trevisan (1)
Teodorico C. Ramalho (2)
Matheus P. Freitas (2)
1. Instituto de Química, Universidade Federal de Alfenas, UNIFAL, Alfenas, MG, 37130-000, Brazil
2. Departamento de Química, Universidade Federal de Lavras, Lavras, MG, 37200-000, Brazil - 刊物类别：Biomedical and Life Sciences
- 刊物主题：Life Sciences
Biochemistry
Physical Chemistry - 出版者：Springer Netherlands
- ISSN：1572-8773
文摘
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 (\(\Delta H_{(aq.)}^{0}\)) 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.