Home » News » Time-resolved Molecular Dynamics of Single and Double Hydrogen Migration in Ethanol

 
 

Time-resolved Molecular Dynamics of Single and Double Hydrogen Migration in Ethanol

 
Molecular movie snapshots. Movie frames representing the evolution of the ethanol dication along typical trajectories leading to the three precursor channels: a) H+ + C2H5O+, b) H2O+ + C2H4+ and c) H3O+ + C2H3+ for the triple coincidence channel H+ + H2O+ + C2H3+.

Molecular movie snapshots. Movie frames representing the evolution of the ethanol dication along typical trajectories leading to the three precursor channels: a) H+ + C2H5O+, b) H2O+ + C2H4+ and c) H3O+ + C2H3+ for the triple coincidence channel H+ + H2O+ + C2H3+.

Article: published in Nature Communications by Sergio Díaz-Tendero and Fernando Martín, IFIMAC researchers, in collaboration with the group of Nora Berrah, Univ. Connecticut, USA.

Being the lightest, most mobile atom that exists, hydrogen plays an important role in the chemistry of hydrocarbons, proteins and peptides and most biomolecules. Hydrogen can undergo transfer, exchange and migration processes, having considerable impact on the chemical behavior of these molecules. Although much has been learned about reaction dynamics involving one hydrogen atom, less is known about those processes where two or more hydrogen atoms participate. Here we show that single and double hydrogen migrations occurring in ethanol cations and dications take place within a few hundred fs to ps, using a 3D imaging and laser pump-probe technique. For double hydrogen migration, the hydrogens are not correlated, with the second hydrogen migration promoting the breakup of the C–O bond. The probability of double hydrogen migration is quite significant, suggesting that double hydrogen migration plays a more important role than generally assumed. The conclusions are supported by state-of-the-art molecular dynamics calculations.

This work was funded by the National Science Foundation under award No. 1700551, the MINECO projects FIS2016-77889-R and CTQ2016- 76061-P, ‘Severo Ochoa’ Programme for Centres of Excellence in R&D (SEV-2016-0686) and ‘María de Maeztu’ Programme for Units of Excellence in R&D (MDM-2014-0377). We acknowledge the generous allocation of computer time at the Centro de Computación Científica at the Universidad Autónoma de Madrid (CCC-UAM). S.D.-T. gratefully acknowledges the “Ramón y Cajal” program (RYC-2010-07019) of the Spanish Ministerio de Educación y Ciencia. We thank Todd Martinez and Daniel Rolles for helpful discussions. [Full article]

References

  1. Time-resolved molecular dynamics of single and double hydrogen migration in ethanol, Nora G. Kling, S. Díaz-Tendero, R. Obaid, M. R. Disla, H. Xiong, M. Sundberg, S. D. Khosravi, M. Davino, P. Drach, A. M. Carroll, T. Osipov, F. Martín & N. Berrah, Nature Communicationsvolume 10, Article number: 2813 (2019). [URL]

 

 

No comments

Be the first one to leave a comment.

Post a Comment


 

XChem code

FullFun Code

M3C Code

AttoChem COST Action

XChem project

Attotrend project

Master

Our group belongs to the Erasmus Mundus European program, which offers opportunities to obtain a master to European and non-European students. More details in Jobs.

 

© 2012-2020 CampuS All Rights Reserved