Gitonic and distonic alkanonium dications (diprotonated alkane dications C(n)H(2n+4(2+)), n = 1-4)(1).
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.
Olah
G A
GA
Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, University Park, Los Angeles, California 90089-1661, USA olah@usc.edu.
Surya Prakash
G K
GK
Rasul
G
G