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

被引：39

作者：

Aquino, Adelia J. A. ^{[1
,2
]}

Tunega, Daniel ^{[1
,2
]}

Pasalic, Hasan ^{[1
]}

Haberhauer, Georg ^{[3
]}

Gerzabek, Martin H. ^{[2
]}

Lischka, Hans ^{[1
]}

机构：

[1] Univ Vienna, Inst Theoret Chem, A-1090 Vienna, Austria

[2] Univ Nat Resources & Appl Life Sci, Inst Soil Res, A-1190 Vienna, Austria

[3] ARC Seibersdorf Res, A-2444 Seibersdorf, Austria

来源：

CHEMICAL PHYSICS | 2008年 / 349卷 / 1-3期

基金：

奥地利科学基金会;

关键词：

humic substances; acrylic acid; adsorption; calcium bridge; herbicides; (4-chloro-2-methylphenoxy) acetic acid; MCPA; density functional theory;

D O I：

10.1016/j.chemphys.2008.02.063

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Hydrogen bonded and cation bridged comlexation 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. (c) 2008 Elsevier B.V. All rights reserved.

引用

页码：69 / 76

页数：8

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