The thermodynamic stability of hydrogen bonded and cation bridged complexes of humic acid models-A theoretical study

Adelia J.A. Aquino; Daniel Tunega; Hasan Pašalić; Georg Haberhauer; Martin H. Gerzabek; Hans Lischka

doi:10.1016/j.chemphys.2008.02.063

The thermodynamic stability of hydrogen bonded and cation bridged complexes of humic acid models-A theoretical study

Adelia J.A. Aquino, Daniel Tunega, Hasan Pašalić, Georg Haberhauer, Martin H. Gerzabek, Hans Lischka

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

37 Scopus citations

Abstract

Hydrogen bonded and cation bridged complexation of poly(acrylic acid) oligomers, representing a model compound for humic acids, with acetic acid and the herbicide (4-chloro-2-methylphenoxy) acetic acid (MCPA) have been studied by means of density functional theory. Solvation effects were computed by means of a combination of microsolvation (explicit insertion of water molecules) and global solvation (polarizable continuum approach). The stability of hydrogen bonded complexes in solution is characterized by a strong competition between solute and solvent molecules. The cation bridged complexes of the negatively charged (deprotonated) ligands were found to be strongly favored explaining the capability of humic acids to fixate anionic species from soil solutions and the ability to form cross-linking structures within the humic acid macromolecules.

Original language	English
Pages (from-to)	69-76
Number of pages	8
Journal	Chemical Physics
Volume	349
Issue number	1-3
DOIs	https://doi.org/10.1016/j.chemphys.2008.02.063
State	Published - Jun 16 2008

Keywords

(4-Chloro-2-methylphenoxy) acetic acid
Acrylic acid
Adsorption
Calcium bridge
Density functional theory
Herbicides
Humic substances
MCPA

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10.1016/j.chemphys.2008.02.063

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title = "The thermodynamic stability of hydrogen bonded and cation bridged complexes of humic acid models-A theoretical study",

abstract = "Hydrogen bonded and cation bridged complexation of poly(acrylic acid) oligomers, representing a model compound for humic acids, with acetic acid and the herbicide (4-chloro-2-methylphenoxy) acetic acid (MCPA) have been studied by means of density functional theory. Solvation effects were computed by means of a combination of microsolvation (explicit insertion of water molecules) and global solvation (polarizable continuum approach). The stability of hydrogen bonded complexes in solution is characterized by a strong competition between solute and solvent molecules. The cation bridged complexes of the negatively charged (deprotonated) ligands were found to be strongly favored explaining the capability of humic acids to fixate anionic species from soil solutions and the ability to form cross-linking structures within the humic acid macromolecules.",

keywords = "(4-Chloro-2-methylphenoxy) acetic acid, Acrylic acid, Adsorption, Calcium bridge, Density functional theory, Herbicides, Humic substances, MCPA",

author = "Aquino, {Adelia J.A.} and Daniel Tunega and Hasan Pa{\v s}ali{\'c} and Georg Haberhauer and Gerzabek, {Martin H.} and Hans Lischka",

note = "Funding Information: This work was supported by the Austrian Sciences Fund (project P17967-N11), and by the German Research Foundation, the priority program SPP 1315, project No. GE 1676/1-1. We are grateful for technical support and the computer time at the Linux-PC cluster Schr{\"o}dinger III of the computer center of the University of Vienna.",

year = "2008",

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doi = "10.1016/j.chemphys.2008.02.063",

language = "English",

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T1 - The thermodynamic stability of hydrogen bonded and cation bridged complexes of humic acid models-A theoretical study

AU - Aquino, Adelia J.A.

AU - Tunega, Daniel

AU - Pašalić, Hasan

AU - Haberhauer, Georg

AU - Gerzabek, Martin H.

AU - Lischka, Hans

N1 - Funding Information: This work was supported by the Austrian Sciences Fund (project P17967-N11), and by the German Research Foundation, the priority program SPP 1315, project No. GE 1676/1-1. We are grateful for technical support and the computer time at the Linux-PC cluster Schrödinger III of the computer center of the University of Vienna.

PY - 2008/6/16

Y1 - 2008/6/16

N2 - Hydrogen bonded and cation bridged complexation of poly(acrylic acid) oligomers, representing a model compound for humic acids, with acetic acid and the herbicide (4-chloro-2-methylphenoxy) acetic acid (MCPA) have been studied by means of density functional theory. Solvation effects were computed by means of a combination of microsolvation (explicit insertion of water molecules) and global solvation (polarizable continuum approach). The stability of hydrogen bonded complexes in solution is characterized by a strong competition between solute and solvent molecules. The cation bridged complexes of the negatively charged (deprotonated) ligands were found to be strongly favored explaining the capability of humic acids to fixate anionic species from soil solutions and the ability to form cross-linking structures within the humic acid macromolecules.

AB - Hydrogen bonded and cation bridged complexation of poly(acrylic acid) oligomers, representing a model compound for humic acids, with acetic acid and the herbicide (4-chloro-2-methylphenoxy) acetic acid (MCPA) have been studied by means of density functional theory. Solvation effects were computed by means of a combination of microsolvation (explicit insertion of water molecules) and global solvation (polarizable continuum approach). The stability of hydrogen bonded complexes in solution is characterized by a strong competition between solute and solvent molecules. The cation bridged complexes of the negatively charged (deprotonated) ligands were found to be strongly favored explaining the capability of humic acids to fixate anionic species from soil solutions and the ability to form cross-linking structures within the humic acid macromolecules.

KW - (4-Chloro-2-methylphenoxy) acetic acid

KW - Acrylic acid

KW - Adsorption

KW - Calcium bridge

KW - Density functional theory

KW - Herbicides

KW - Humic substances

KW - MCPA

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DO - 10.1016/j.chemphys.2008.02.063

M3 - Article

AN - SCOPUS:44749091019

SN - 0301-0104

VL - 349

SP - 69

EP - 76

JO - Chemical Physics

JF - Chemical Physics

IS - 1-3

ER -

The thermodynamic stability of hydrogen bonded and cation bridged complexes of humic acid models-A theoretical study

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Keywords

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