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Gitonic and distonic alkanonium dications (diprotonated alkane dications C(n)H(2n+4(2+)), n = 1-4)(1)
G A Olah1, G K Surya Prakash, G Rasul
1Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, University Park, Los Angeles, California 90089-1661, USA olah@usc.edu.
Abstract:
The structures and stabilities of gitonic and distonic alkanonium dications, i.e., diprotonated alkane dications C(n)H(2n+4)(2+) (n = 1-4), were investigated at the MP4(SDTQ)/6-311G**//MP2/6-31G** level. The global minimum energy structures (2, 4, 7, and 10) of the C(n)H(2n+4)(2+) dications are double C--H protonated alkanes to give structures with two two electron three-center (2e-3c) bonds. Two different dissociation pathways for the dications, viz deprotonation and demethylation, were also computed. Demethylation was found to be the favorable mode of dissociation.
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