Abstract
Reactions at the edge of pyrene and circumcoronene are studied using the B3LYP approach in conjunction with the 4-31G and 6-31G** basis sets. The loss of a C2Hn fragment from the edge of either molecule requires more than 7 eV, which is much larger than for the loss of an H atom. Some paths can be broken down into a series of less energetic steps, but this does not change the overall endothermicity of the process. The exception is a path where a hydrogen atom adds to pyrene or circumcoronene. The resulting molecule rearranges to have a C2Hn side group, which is subsequently lost. This process has an overall endothermicity of only about 2.5 eV. This path is actually less endothermic than the loss of an H atom from the same species.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Additional information
Dedicated to the memory of Professor Isaiah Shavitt and published as part of the special collection of articles celebrating his many contributions.
Rights and permissions
Copyright information
© 2016 Springer-Verlag Berlin Heidelberg
About this chapter
Cite this chapter
Bauschlicher, C.W., Ricca, A. (2016). Loss of a C2H n fragment from pyrene and circumcoronene. In: Shepard, R., Pitzer, R., Dunning, T. (eds) Isaiah Shavitt. Highlights in Theoretical Chemistry, vol 9. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-662-48148-6_22
Download citation
DOI: https://doi.org/10.1007/978-3-662-48148-6_22
Received:
Accepted:
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-662-48147-9
Online ISBN: 978-3-662-48148-6
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)