Estudio teorico de las interacciones de dos modelos de ácidos húmicos con los cationes Al3+, Ca2+, Mg2+, Zn2+, K+ y NH4+ a un nivel de calculo DFT y un modelo de solvatación PCM

Estudio teorico de las interacciones de dos modelos de ácidos húmicos con los cationes Al3+, Ca2+, Mg2+, Zn2+, K+ y NH4+ a un nivel de calculo DFT y un modelo de solvatación PCM

In this paper, two models of humic acids, the Temple-Northeastern-Birmingham (TNB) and Kolla models, were studied. Also, the complexation reaction of the structures formed by the interaction of the TNB and Kolla models with Al3+, Ca2+, Mg2+, Zn2+, K+ and NH4+ cations, common in agricultural soils, w...

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Bibliographic Details
Main Authors: Eduardo Espinosa-Fuentes, Fredy Colpas Castillo, Edgardo Meza Fuentes
Format: Article
Language:English
Published: Sociedade Brasileira de Química
Series:Química Nova
Subjects:
TNB
Kolla HA models
reactivity descriptors
DFT
HSAB
PCM
metal cations
Online Access:http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422017000300299&lng=en&tlng=en

Internet

http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422017000300299&lng=en&tlng=en

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