TY - JOUR

T1 - Breaking bonds by mechanical stress

T2 - When do electrons decide for the other side?

AU - Aktah, Daniel

AU - Frank, Irmgard

PY - 2002/4/3

Y1 - 2002/4/3

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0037012381&partnerID=8YFLogxK

U2 - 10.1021/ja004010b

DO - 10.1021/ja004010b

M3 - Article

C2 - 11916426

AN - SCOPUS:0037012381

VL - 124

SP - 3402

EP - 3406

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

SN - 0002-7863

IS - 13

ER -