What is it about?
A recent study claimed that in the gas phase, when cyclopropane is doubly ionized, that three hydrogens in one plane of the cyclic molecule coalesce to form H3+. We tested that hypothesis and found that the mechanism is quite different. We found a complex mechanism. The first step involves ring opening, that is followed by H-transfer from the center carbon. After a few oscillations a neutral H2 molecule is formed, which roams the diction until it abstracts an end-H+ to form H3+.
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Why is it important?
H3+ is one of the most important ions in the universe because it is implicated in the formation of the very first stars. Therefore, it is important to identify any source of H3+ ions, as well as identifying every mechanism that leads to its formation.
Perspectives
This paper shows how ultrafast disruptive probing together with ab initio molecular dynamics simulations can reveal complex mechanisms occurring on highly energetic molecules and ions.
Marcos Dantus
Michigan State University
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This page is a summary of: What is the Mechanism of H3+ Formation from Cyclopropane?, The Journal of Physical Chemistry A, October 2023, American Chemical Society (ACS),
DOI: 10.1021/acs.jpca.3c05442.
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