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A quantum mechanical explanation of the structure of vinyl cation based on a CASSCF/CASMP2 study |
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| Authors: | Panayiotis C. Varras Michael G. Siskos Panagiotis S. Gritzapis |
| Affiliation: | 1. Department of Chemistry, Section of Organic Chemistry &2. Biochemistry, University of Ioannina, Ioannina, Greece panostch@gmail.com;4. Biochemistry, University of Ioannina, Ioannina, Greece;5. Molecular Biology and Genetics Department, Democritus University of Thrace, Alexandroupolis, Greece |
| Abstract: | An ab-initio CASSCF/CASMP2 study on the structures and energies of the classical and bridged forms of the vinyl cation is presented. Our calculations which are in agreement with the experimental results predict that the bridged form of the vinyl cation (C2H3 +) is more stable than its classical counterpart and is the unique species on the potential energy surface. A quantum mechanical explanation based in the notion of electron correlation energy and in Boltzmann distribution shows that the classical form is considered to be a transient species having a fleeting existence. |
| Keywords: | Vinyl cation structure vinyl cation CASSCF vinyl cation CASMP2 |