Can a gas phase contact ion pair containing a hydrocarbon carbocation be formed in the ground state?

ABSTRACT: So far, no conclusive evidence of a ground-state contact ion-pair containing a hydrocarbon carbocation has been given in the gas phase. Due to the very high stability of the 1,2:4,5-dibenzotropylium (or dibenzo[a,d]tropylium) carbocation, we suggest (supported by DFT and MP2 calculations) the formation of a contact ion pair between this carbocation and chloride, occurring during the reaction between 1,2:4,5-dibenzotropyl (also named dibenzo[a,d]tropyl or dibenzo[a,d]cycloheptenyl) radical and chlorine atom at very low temperatures, through the harpoon mechanism. This is the first modeling study to find computational evidence for the possibility of a gas-phase contact ion pair (containing a hydrocarbon carbocation) formed in the ground state. Identi

SUBMITTER: Araujo JR 

PROVIDER: S-EPMC8694316 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature