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Adelaide Research and Scholarship
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Schools and Disciplines
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School of Chemistry and Physics
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Chemistry and Physics Publications
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http://hdl.handle.net/2440/52055
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| Type: | Article |
| Title: | A theoretical study of the cyclization processes of energized CCCSi and CCCP |
| Author: | Maclean, Micheal John
Eichinger, Peter Charles H.
Wang, Tianfang
Fitzgerald, Mark
Bowie, John Hamilton |
| Citation: | Journal of Physical Chemistry A, 2008; 112 (49):12714-12720 |
| Publisher: | American Chemical Society |
| Issue Date: | 2008 |
| ISSN: | 1089-5639 |
| School/Discipline: | School of Chemistry and Physics |
Statement of
Responsibility: | Micheal J. Maclean, Peter C. H. Eichinger, Tianfang Wang, Mark Fitzgerald, and
John H. Bowie |
| 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. |
| Description: | Copyright © 2008 American Chemical Society |
| RMID: | 0020084084 |
| DOI: | 10.1021/jp807403s |
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| Appears in Collections: | Chemistry and Physics Publications
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