PMID: 11916426Mar 28, 2002Paper

Breaking bonds by mechanical stress: when do electrons decide for the other side?

Journal of the American Chemical Society
Daniel Aktah, Irmgard Frank

Abstract

Using first-principles molecular dynamics, we have simulated reactions that can be induced by mechanical stress in a polymer. We have stretched a small piece of poly(ethylene glycol) (PEG) in water at finite temperature. Both the molecule and the solvent were described quantum mechanically on an equal level. The formation of ions was observed, which corresponds to a heterolytic bond cleavage. We were able to monitor the motion of the electrons during the reactions. Our simulations show that the electron transfer and the breaking of the bond occur almost simultaneously and that both processes are initiated by the approach of a solvent molecule toward the destabilized bond.

References

Apr 1, 1997·Biophysical Journal·E Evans, K Ritchie
Apr 1, 1997·Biophysical Journal·S IzrailevK Schulten
Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jan 15, 1991·Physical Review. B, Condensed Matter·N Troullier, J L Martins
Nov 25, 1985·Physical Review Letters·R Car, M Parrinello
Mar 12, 1999·Science·M GrandboisH E Gaub
May 20, 1999·Nature·A M SaittaM L Klein
Sep 28, 2000·Current Opinion in Chemical Biology·H Clausen-SchaumannH E Gaub
Mar 17, 2001·Science·P L GeisslerM Parrinello

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Citations

Jul 29, 2010·Journal of the American Chemical Society·Jordi Ribas-ArinoDominik Marx
Apr 12, 2011·Journal of the American Chemical Society·Peng Zheng, Hongbin Li
Apr 22, 2009·Journal of the American Chemical Society·Mitchell T OngTodd J Martínez
Jul 4, 2009·ACS Nano·Jian Liang, Julio M Fernández
Jun 1, 2009·Nature Chemistry·Sergi Garcia-ManyesJulio M Fernández
Feb 23, 2011·Physical Chemistry Chemical Physics : PCCP·Sebastian W SchmidtHauke Clausen-Schaumann
Jun 3, 2010·The Journal of Chemical Physics·A GhoshT A Vilgis
Feb 12, 2015·The Journal of Chemical Physics·Michael F PillAlfred Kersch
Apr 29, 2006·Proceedings of the National Academy of Sciences of the United States of America·Arun P WiitaJulio M Fernandez
May 1, 2009·Angewandte Chemie·Jordi Ribas-ArinoDominik Marx
Nov 19, 2008·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Elizabeth M LuptonIrmgard Frank
Sep 8, 2010·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Jana FriedrichsIrmgard Frank
Mar 30, 2010·Chemistry : a European Journal·Florian Hofbauer, Irmgard Frank
May 16, 2014·Angewandte Chemie·Bilge BaytekinBartosz A Grzybowski
Jan 24, 2015·Angewandte Chemie·Doreen SchützeBernd Hartke
Oct 22, 2016·Chemical Reviews·Tim Stauch, Andreas Dreuw
Nov 20, 2014·Faraday Discussions·Tomohiro ShirakiJeffrey S Moore
Jan 21, 2017·Chemical Record : an Official Publication of the Chemical Society of Japan ... [et Al.]·Josep M RiboJoaquim Crusats
Jun 21, 2014·Nature Chemistry·Charles E DiesendruckJeffrey S Moore
Dec 10, 2017·The Journal of Chemical Physics·Sascha GehrkeJörg August Becker
May 10, 2020·Nature Communications·Christopher ZappFrauke Gräter
Aug 12, 2005·Chemical Reviews·Martin K Beyer, Hauke Clausen-Schaumann
Oct 16, 2009·Chemical Reviews·Mary M CarusoJeffrey S Moore
Jul 9, 2013·The Journal of Physical Chemistry. B·Hua LiangJürgen P Rabe
Mar 14, 2018·Chemical Reviews·Farzad SeidiDaniel Crespy
May 18, 2019·ACS Macro Letters·Ye ShaChuanbing Tang
Mar 4, 2011·The Journal of Physical Chemistry. a·Maria Francesca IozziEinar Uggerud
Feb 28, 2008·Journal of the American Chemical Society·Sebastian W SchmidtHauke Clausen-Schaumann
Jul 28, 2006·The Journal of Physical Chemistry. B·Elizabeth M LuptonIrmgard Frank

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