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  4. On the Proton Transfer Mechanism in Ammonia-Bridged 7-Hydroxyquinoline: a First-Principles TDDFT Molecular Dynamics Study
 
research article

On the Proton Transfer Mechanism in Ammonia-Bridged 7-Hydroxyquinoline: a First-Principles TDDFT Molecular Dynamics Study

Guglielmi, M.  
•
Tavernelli, I.  
•
Rothlisberger, U.  
2009
Phys Chem Chem Phys

We have investigated the mechanism of proton transfer in the lowest photoexcited state of 7-hydroxyquinoline·(NH3)3 using TDDFT based molecular dynamics. We observe a concerted mechanism according to which all protons are transferred simultaneously in a fast process (~100 fs) that amounts to the net transport of one proton from the oxygen to the nitrogen of 7-hydroxyquinoline. In addition, the observed proton transfer pathway involves all three ammonia molecules and not only two as previously proposed. These differences arise from dynamical effects that occur at finite temperature. Our simulations provide a detailed time-resolved description of the proton transfer reaction mechanism for a prototypical molecular cluster and thus help to shed further light on the nature of this important and ubiquitous process.

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Type
research article
DOI
10.1039/b903136g
Web of Science ID

WOS:000266587300015

Author(s)
Guglielmi, M.  
Tavernelli, I.  
Rothlisberger, U.  
Date Issued

2009

Published in
Phys Chem Chem Phys
Volume

11

Start page

4549

End page

4555

Subjects

Density-Functional Theory

•

Excited-State Dynamics

•

Tamm-Dancoff Approximation

•

Ab-Initio

•

Hydrogen-Transfer

•

Atom-Transfer

•

Clusters

•

Water

•

Excitations

•

Threshold

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
August 17, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/42087
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