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    188宝金博页面版: Hydrogen Bonds And Solvent Effects In Soil Processes： A Theoretical View

    下载积分： 9950

    内容提示： CHAPTER 12HYDROGEN BONDS AND SOLVENT EFFECTSIN SOIL PROCESSES: A THEORETICAL VIEWDANIEL TUNEGA 1,2 , ADELIA J. A. AQUINO 1,2 , GEORG HABERHAUER 3 ,MARTIN H. GERZABEK 2 , AND HANS LISCHKA 11 Institute for Theoretical Chemistry, University of Vienna,W?hringerstrasse 17, A-1090 Vienna, Austria,e-mail: daniel.tunega@univie.ac.at2 Institute of Soil Research, University of Natural Resources and Applied Life Sciences, Vienna,Peter-Jordan-Strasse 82, A-1190 Vienna, Austria3 Austrian Research Centers Seibersdorf, ...

    文档格式：PDF | 页数：27 | 浏览次数：7 | 上传日期：2018-04-04 18:35:19 | 文档星级：
    CHAPTER 12HYDROGEN BONDS AND SOLVENT EFFECTSIN SOIL PROCESSES: A THEORETICAL VIEWDANIEL TUNEGA 1,2 , ADELIA J. A. AQUINO 1,2 , GEORG HABERHAUER 3 ,MARTIN H. GERZABEK 2 , AND HANS LISCHKA 11 Institute for Theoretical Chemistry, University of Vienna,Währingerstrasse 17, A-1090 Vienna, Austria,e-mail: daniel.tunega@univie.ac.at2 Institute of Soil Research, University of Natural Resources and Applied Life Sciences, Vienna,Peter-Jordan-Strasse 82, A-1190 Vienna, Austria3 Austrian Research Centers Seibersdorf, A-2444 Seibersdorf, AustriaAbstract: Theimportanceofhydrogenbondsandsolventeffectsinsoilandenvironmentalchemistryis demonstrated in this chapter. Humic substances as one of the major soil constituents aremodeled by means of representative functional groups. Their capability to form hydro-gen bonds is demonstrated on interactions with selected sets of polar molecules, anionsand acidic pesticides, particularly 2,4-dichlorophenoxyacetic. It was shown that anionicspecies form complexes of similar strength as corresponding neutral molecules if solventeffects are taken into account. Of all functional groups carboxyl showed the highest chem-ical activity in the formation of complexes. The calculations demonstrate that the solventeffect substantially lowers the complex formation energies, especially in case of chargedsystems.The soil minerals kaolinite and goethite studied in this work possess very active sur-faces, which are formed from hydroxyl groups. These OH groups are very flexible andable to act as a proton donor or acceptor for hydrogen bond formation. Polar molecules(e.g., H 2 O, acetic acid) form strongly bound complexes via multiple hydrogen bonds. Itwas shown that strong sorbent sites exist on irregular clay mineral surfaces formed on thecorner and edges of clay mineral particlesKeywords: Functional groups, Soil minerals, Solvent effect, Hydrogen bonds, DFT12.1. INTRODUCTIONHydrogen bonding is a key structural feature in many chemical areas ranging frominorganic to biological chemistry [1,2,3,4,5]. Hydrogen bonds constitute the majorbonding factor in water and in aqueous solutions [6]. They have also been ascribedthe capability of sustaining the stabilization of supramolecular structures, such asDNA or tertiary structures of proteins [7]. Another important subject is environ-mental pollution since it is one of the major problems of our civilization. In many321S. Canuto (ed.), Solvation Effects on Molecules and Biomolecules, 321–347.DOI 10.1007/978-1-4020-8270-2 12, c ? Springer Science+Business Media B.V. 2008

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