Water Wires in Aqueous Solutions from First-Principles Calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F15%3A00443914" target="_blank" >RIV/61388963:_____/15:00443914 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jp5121417" target="_blank" >http://dx.doi.org/10.1021/jp5121417</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp5121417" target="_blank" >10.1021/jp5121417</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Water Wires in Aqueous Solutions from First-Principles Calculations

Popis výsledku v původním jazyce

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 thesefunctional 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.

Název v anglickém jazyce

Water Wires in Aqueous Solutions from First-Principles Calculations

Popis výsledku anglicky

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 thesefunctional 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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry B

ISSN

1520-6106

e-ISSN

—

Svazek periodika

119

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

4053-4060

Kód UT WoS článku

000351188300019

EID výsledku v databázi Scopus

2-s2.0-84924560319