English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

The unimolecular chemistry of protonated formic acid, [HCOOH]H(+), has been investigated by analyzing the fragmentation of metastable ions (MI) during flight in a sector mass spectrometer, and by proton transfer to formic acid in a Fourier-transform ion cyclotron resonance (FT-ICR) mass spectrometer. High level ab initio calculations have been used to model the relevant parts of the potential energy surface (PES). In addition, ab initio direct dynamics calculations have been conducted, tracing out 60 different reaction trajectories. The only stable isomer in the mass spectrometric experiments is HC(OH)(2)(+), which is the precursor to both observed ionic products, HCO(+) and H(3)O(+), via the same saddle point of the potential energy surface. The detailed motion of the dissociating molecule during passage of the post-transition state region of the PES therefore determines which product ion is formed. After passing the TS a transient HC(O)OH(2)(+) molecule is first formed. High total energy increases the probability that the nascent water molecule will have sufficient speed to escape the HCO(+) moiety. Otherwise, typically at low energies, the two units recombine, upon which intra-complex proton transfer is very likely. Eventually, this will give the more stable H(3)O(+).

Decomposition of protonated formic acid: One transition state—Two product channels