Carbocation branching observed in a simulation
- Author(s)
- Allan East, Tomas Bucko, Juergen Hafner
- Abstract
We have observed the branching rearrangement of a straight-chain secondary carbocation (C9H19+) in an ab initio molecular dynamics (AIMD) reverse-annealing (rising-temperature) simulation. The mechanism observed is one involving closed (protonated-cyclopropane) structures, previously observed in traditional geometry optimization calculations. However, the simulations give us a better understanding of the dynamics involved, leading to two advances: a simpler description of carbenium ion structures in general and the discovery of important entropy effects.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- The University of Regina
- Journal
- The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
- Volume
- 111
- Pages
- 5945-5947
- No. of pages
- 3
- ISSN
- 1089-5639
- DOI
- https://doi.org/10.1021/jp072327t
- Publication date
- 2007
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/carbocation-branching-observed-in-a-simulation(8c4a713d-5928-4f86-a56b-8282adaf807b).html