Počet záznamů: 1  

Water Wires in Aqueous Solutions from First-Principles Calculations

  1. 1.
    0443914 - ÚOCHB 2016 RIV US eng J - Článek v odborném periodiku
    Bekcioglu, G. - Allolio, Christoph - Sebastiani, D.
    Water Wires in Aqueous Solutions from First-Principles Calculations.
    Journal of Physical Chemistry B. Roč. 119, č. 10 (2015), s. 4053-4060. ISSN 1520-6106. E-ISSN 1520-5207
    Institucionální podpora: RVO:61388963
    Klíčová slova: excited-state proton * initio molecular dynamics * temperature ionic liquids
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 3.187, rok: 2015

    We elucidate the concept of water wires in aqueous solutions in view of their structural and dynamical properties by means of first-principiles molecular dynamics simulations. We employ a specific set of hydroxyquinoline derivatives (heteroarornatic fluorescent dyes) as probe in molecules that provide a well-defined initial and final coordinate for possible water wires by meats of their photoacid and photobase functionalities. Besides the geometric structure of the hydrogen bond network connecting these functional sites, we focus on the dependence of the length of the resulting Water Wire on the initial/final coordinates determined by the chromophore. Special attention is devoted to the persistence of the wires on the picosecond time stale and their capability of shifting the nature of the proton transfer process from a concerted to a stepwise mechanism. Our results shed light on the long debate on whether water wires represent characteristic.structural motifs or transient phenomena.
    Trvalý link: http://hdl.handle.net/11104/0246579

     
     
Počet záznamů: 1  

  Tyto stránky využívají soubory cookies, které usnadňují jejich prohlížení. Další informace o tom jak používáme cookies.