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Original scientific paper

The C3H7+ Cation

Wolfram Koch ; Institut für Organische Chemie, Technische Universitàt Berlin, Strasse des 17. Juni 135, D-1000 Berlin 12, Germany
Paul von Rague Schleyer ; Institut für Organische Chemie, Universitàt Erlangen-Nürnberg, Henkestr. 42, D-8520 Erlangen, Germany
Peter Buzek ; Institut für Organische Chemie, Universitàt Erlangen-Nürnberg, Henkestr. 42, D-8520 Erlangen, Germany
Bowen Liu ; IBM Research Divison, Almaden Research Center, 650 Harry Road, San Jose, CA 95120-6099, U.S.A

Fulltext: english, pdf (40 MB) pages 655-672 downloads: 121* cite
APA 6th Edition
Koch, W., von Rague Schleyer, P., Buzek, P. & Liu, B. (1992). The C3H7+ Cation. Croatica Chemica Acta, 65 (3), 655-672. Retrieved from https://hrcak.srce.hr/137124
MLA 8th Edition
Koch, Wolfram, et al. "The C3H7+ Cation." Croatica Chemica Acta, vol. 65, no. 3, 1992, pp. 655-672. https://hrcak.srce.hr/137124. Accessed 21 Apr. 2021.
Chicago 17th Edition
Koch, Wolfram, Paul von Rague Schleyer, Peter Buzek and Bowen Liu. "The C3H7+ Cation." Croatica Chemica Acta 65, no. 3 (1992): 655-672. https://hrcak.srce.hr/137124
Harvard
Koch, W., et al. (1992). 'The C3H7+ Cation', Croatica Chemica Acta, 65(3), pp. 655-672. Available at: https://hrcak.srce.hr/137124 (Accessed 21 April 2021)
Vancouver
Koch W, von Rague Schleyer P, Buzek P, Liu B. The C3H7+ Cation. Croatica Chemica Acta [Internet]. 1992 [cited 2021 April 21];65(3):655-672. Available from: https://hrcak.srce.hr/137124
IEEE
W. Koch, P. von Rague Schleyer, P. Buzek and B. Liu, "The C3H7+ Cation", Croatica Chemica Acta, vol.65, no. 3, pp. 655-672, 1992. [Online]. Available: https://hrcak.srce.hr/137124. [Accessed: 21 April 2021]

Abstracts
The C3H7+ potential energy surface (PES) is investigated using sophisticated ab initio quantum chemical calculations. All structures are fully optimized at the correlated MP2/6-311G(đ,p) level of theory. The C3H7+ potential energy surface is characterized by three classes of stationary points, corresponding to the 2-propyl cation, protonated cyclopropane and the 1-propyl cation. While for the first two species conformers representing minimum structures could be identified, no minimum was located for 1-propyl cation. Instead, the two 1-propyl cation structures are saddle points for carbon and of the hydrogen 2-propyl cation scrambling reactions . The global C3H7+ minimum is the chiral, C2-symmetric conformer of the 2-propyl cation, which lies 7.2 kcal/mol below the second C3H7+ minimum, i.e. asymmetrically corner-protonated cyclopropane. In both species, methyl rotation is practically free. The two 1-propyl-cation like saddle points are 19.3 and 20.5 kcal/mol above the global minimum. By comparison of the theoretical and experimental 13C-NMR and IR spectra of 2-propyl cation, the C2-symmetric structure is identified as the structure present in solution. The preference of the unexpected, twisted geometry of this cation can be attributed to stabilizing hyperconjugation. The proton affinities and heats of formation of the various C3H7+ species are computed and compared to the experimental data.

Hrčak ID: 137124

URI
https://hrcak.srce.hr/137124

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