Jump to main content
Jump to site search

Issue 29, 2007
Previous Article Next Article

Vibrational overtone induced elimination reactions within hydrogen-bonded molecular clusters: the dynamics of water catalyzed reactions in CH2FOH·(H2O)n

Author affiliations

Abstract

The dynamics of the light initiated OH-overtone induced elimination reactions CH2FOH·(H2O)n + → HF + CH2O + n(H2O), n = 1–3, are studied using classical trajectory simulations where the ab initio potential energy surface is computed “on-the-fly”. Hydrogen bonding to the water is found to lower the barrier to reaction by over 20 kcal mol−1 and modifies the mechanism to a concerted multiple H-atom transfer process. The reaction process is found to occur on a rapid timescale, <100 fs, and involves the hydronium ion as an intermediate. An essential aspect of dynamics is the successful competition of reaction with energy dissipation through water evaporation from the cluster.

Graphical abstract: Vibrational overtone induced elimination reactions within hydrogen-bonded molecular clusters: the dynamics of water catalyzed reactions in CH2FOH·(H2O)n

Back to tab navigation

Supplementary files

Publication details

The article was received on 10 Apr 2007, accepted on 17 May 2007 and first published on 06 Jun 2007


Article type: Paper
DOI: 10.1039/B705264B
Citation: Phys. Chem. Chem. Phys., 2007,9, 3864-3871
  •   Request permissions

    Vibrational overtone induced elimination reactions within hydrogen-bonded molecular clusters: the dynamics of water catalyzed reactions in CH2FOH·(H2O)n

    K. Takahashi, Z. C. Kramer, V. Vaida and R. T. Skodje, Phys. Chem. Chem. Phys., 2007, 9, 3864
    DOI: 10.1039/B705264B

Search articles by author

Spotlight

Advertisements