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Maclean MJ, Eichinger PC, Wang T, et al. A theoretical study of the cyclization processes of energized CCCSi and CCCP. J Phys Chem A. 2008;112(49):12714-20doi: 10.1021/jp807403s.
Maclean, M. J., Eichinger, P. C., Wang, T., Fitzgerald, M., & Bowie, J. H. (2008). A theoretical study of the cyclization processes of energized CCCSi and CCCP. The journal of physical chemistry. A, 112(49), 12714-20. https://doi.org/10.1021/jp807403s
Maclean, Micheal J, et al. "A theoretical study of the cyclization processes of energized CCCSi and CCCP." The journal of physical chemistry. A vol. 112,49 (2008): 12714-20. doi: https://doi.org/10.1021/jp807403s
Maclean MJ, Eichinger PC, Wang T, Fitzgerald M, Bowie JH. A theoretical study of the cyclization processes of energized CCCSi and CCCP. J Phys Chem A. 2008 Dec 11;112(49):12714-20. doi: 10.1021/jp807403s. PMID: 19007196.
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J Phys Chem A. 2008 Dec 11;112(49):12714-20. doi: 10.1021/jp807403s.

A theoretical study of the cyclization processes of energized CCCSi and CCCP.

The journal of physical chemistry. A

Micheal J Maclean, Peter C H Eichinger, Tianfang Wang, Mark Fitzgerald, John H Bowie

Affiliations

  1. Department of Chemistry, The University of Adelaide, South Australia 5005.

PMID: 19007196 DOI: 10.1021/jp807403s

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 C(3)Si 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 C(4), 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.

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