Gitonic and distonic alkanonium dications (diprotonated alkane dications CnH2n+42+, n=1-4)

Authors
Olah, GA Prakash, GKS Rasul, G
Citation
Ga. Olah et al., Gitonic and distonic alkanonium dications (diprotonated alkane dications CnH2n+42+, n=1-4), J ORG CHEM, 66(9), 2001, pp. 2907-2910
Citations number
33
Categorie Soggetti
Chemistry & Analysis","Organic Chemistry/Polymer Science
Journal title
JOURNAL OF ORGANIC CHEMISTRY
ISSN journal
00223263 → ACNP
Volume
66
Issue
9
Year of publication
2001
Pages
2907 - 2910
Database
ISI
SICI code
0022-3263(20010504)66:9<2907:GADAD(>2.0.ZU;2-S
Abstract
The structures and stabilities of gitonic and distonic alkanonium dications , i.e., diprotonated alkane dications CnH2n+42+ (n = 1-4), were investigate d at the MP4(SDTQ)/6-311G**//MP2/6-31G** level. The global minimum energy s tructures (2, 4, 7, and 10) of the CnH2n+42+ dications are double C-H proto nated alkanes to give structures with two two electron three-center (2e-3c) bonds. Two different dissociation pathways for the dications, viz deproton ation and demethylation, were also computed. Demethylation was found to be the favorable mode of dissociation.