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Hydrogen motion in proton sponges

Hydrogen bonds are an essential concept in chemistry and have been studied extensively by both theoretical and experimental methods. An interesting special case is short strong hydrogen bonds present in proton sponges. In principle, three cases are possible. The potential energy surface (PES) of the hydrogen motion indeed has only one symmetric minimum. Alternatively, there can be two minima separated by a small barrier, such that the proton still moves freely between them even at 0 K. Finally, if the barrier is slightly larger, the proton motion can be frozen at low temperature, but still occurs easily at higher temperature

Universitat de Girona. Departament de Química

Universitat de Girona. Institut de Química Computacional

Author: Horbatenko, Yevhen
Date: 2010 July 6
Abstract: Hydrogen bonds are an essential concept in chemistry and have been studied extensively by both theoretical and experimental methods. An interesting special case is short strong hydrogen bonds present in proton sponges. In principle, three cases are possible. The potential energy surface (PES) of the hydrogen motion indeed has only one symmetric minimum. Alternatively, there can be two minima separated by a small barrier, such that the proton still moves freely between them even at 0 K. Finally, if the barrier is slightly larger, the proton motion can be frozen at low temperature, but still occurs easily at higher temperature
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Citation: Horbatenko, Y. (2010). Hydrogen motion in proton sponges. A ’IX Girona Seminar’. Girona: Universitat. [Consulta 3 etembre 2010]. Disponible a: http://hdl.handle.net/10256.1/1687
Document access: http://hdl.handle.net/10256.1/1687
Language: eng
Publisher: Universitat de Girona. Departament de Química
Universitat de Girona. Institut de Química Computacional
Collection: IX Girona Seminar
Rights: Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
Rights URI: http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
Subject: Química quàntica -- Congressos
Quantum chemistry -- Congresses
Title: Hydrogen motion in proton sponges
Type: info:eu-repo/semantics/lecture
Repository: DUGiMedia

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