Journal article
A Theoretical Study of the Cyclization Processes of Energized CCCSi and CCCP
Journal of Physical Chemistry Part A, Vol.112(49), pp.12714-12720
2008
Abstract
Calculations at the CCSD(T)/aug-cc-pVDZ//B3LYP/6-31+G(d) level of theory have shown that cyclization of both the ground state triplet and the corresponding singlet state of CCCSi may rearrange to give cyclic isomers which upon ring opening may reform linear C3Si isomers in which the carbon atoms are scrambled. The cyclization processes are energetically favorable with barriers to the transition states from 13 to 16 kcal mol-1. This should be contrasted with the analogous process of triplet CCCC to triplet rhombic C4, which requires an excess energy of 25.8 kcal mol-1. A similar cyclization of doublet CCCP requires 50.4 kcal mol-1 of excess energy; this should be contrasted with the same process for CCCN, which requires 54.7 kcal mol-1 to effect cyclization.
Details
- Title
- A Theoretical Study of the Cyclization Processes of Energized CCCSi and CCCP
- Authors
- M J Maclean (Author) - University of AdelaideP C H Eichinger (Author) - University of AdelaideTianfang Wang (Author) - University of AdelaideM Fitzgerald (Author) - University of AdelaideJ H Bowie (Author) - University of Adelaide
- Publication details
- Journal of Physical Chemistry Part A, Vol.112(49), pp.12714-12720
- Publisher
- American Chemical Society
- Date published
- 2008
- DOI
- 10.1021/jp807403s
- ISSN
- 1089-5639
- Organisation Unit
- School of Science and Engineering - Legacy; University of the Sunshine Coast, Queensland; School of Science, Technology and Engineering; Centre for Bioinnovation
- Language
- English
- Record Identifier
- 99450157302621
- Output Type
- Journal article
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- Web Of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical