Hydrogen bonds and solvent effects in soil processes: A theoretical view

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

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

3 Scopus citations

Abstract

The importance of hydrogen bonds and solvent effects in soil and environmental chemistry is demonstrated in this chapter. Humic substances as one of the major soil constituents are modeled by means of representative functional groups. Their capability to form hydrogen bonds is demonstrated on interactions with selected sets of polar molecules, anions and acidic pesticides, particularly 2,4-dichlorophenoxyacetic. It was shown that anionic species form complexes of similar strength as corresponding neutral molecules if solvent effects are taken into account. Of all functional groups carboxyl showed the highest chemical activity in the formation of complexes. The calculations demonstrate that the solvent effect substantially lowers the complex formation energies, especially in case of charged systems. The soil minerals kaolinite and goethite studied in this work possess very active surfaces, which are formed from hydroxyl groups. These OH groups are very flexible and able to act as a proton donor or acceptor for hydrogen bond formation. Polar molecules (e.g., H2O, acetic acid) form strongly bound complexes via multiple hydrogen bonds. It was shown that strong sorbent sites exist on irregular clay mineral surfaces formed on the corner and edges of clay mineral particles.

Original languageEnglish
Title of host publicationChallenges and Advances in Computational Chemistry and Physics
PublisherSpringer
Pages321-347
Number of pages27
DOIs
StatePublished - 2008

Publication series

NameChallenges and Advances in Computational Chemistry and Physics
Volume6
ISSN (Print)2542-4491
ISSN (Electronic)2542-4483

Keywords

  • DFT
  • Functional groups
  • Hydrogen bonds
  • Soil minerals
  • Solvent effect

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