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CH2CHOH2+ + PN: a proton-transfer triple play.

¹Department of Chemistry, the Faculties, Australian National University, Canberra ACT 0200, Australia. simon.petrie@anu.edu.au

The Journal of Physical Chemistry. A

|July 13, 2006

Summary

Quantum chemical calculations reveal a novel "proton-transfer triple play" mechanism in interstellar reactions. This process facilitates proton transfer and keto/enol tautomerization between O-protonated vinyl alcohol and phosphorus nitride.

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Area of Science:

Astrochemistry
Quantum Chemistry

Background:

O-protonated vinyl alcohol is a potential product of interstellar reactions involving H3O+ and C2H2.
Phosphorus nitride (PN) is a widespread phosphorus-containing molecule in astrophysical environments.

Purpose of the Study:

To investigate the proton-transfer reactivity between O-protonated vinyl alcohol and phosphorus nitride using quantum chemical calculations.
To elucidate the unusual "proton-transfer triple play" mechanism observed in this reaction.

Main Methods:

High-level ab initio quantum chemical calculations were employed.
Proton affinities of relevant species were calculated and compared.

Main Results:

A novel "proton-transfer triple play" mechanism was identified, involving sequential proton transfers.

Related Experiment Videos

The overall reaction CH2CHOH2+ + PN --> CH3CHO + PNH+ exhibits both proton transfer and keto/enol tautomerization.

Calculations successfully reproduced the proton affinities, rationalizing the observed mechanism.

Conclusions:

The study reveals a complex, multi-step proton transfer mechanism in interstellar chemistry.
The findings provide insights into the formation pathways of molecules in interstellar clouds.
The research encourages experimental investigation of this unique catalytic proton transfer mechanism.