3 years ago

Unraveling the formation mechanism of subphthalocyanine. Density functional theory studies

Unraveling the formation mechanism of subphthalocyanine. Density functional theory studies
A systematic investigation over the formation mechanism of the subphthalocyanine, SubPc(Cl), with phthalonitrile as the initial reagent mediated by boron trichloride in the solvent of p-xylene has been carried out on the basis of density functional theory, revealing truly a long reaction pathway containing twenty-three elementary reactions. The calculation results well reproduce and rationalize the experimental findings including the selection of high boiling point reaction media of p-xylene, employment of excessive amount of BCl3 reagent, and liberation of Cl2 during the reaction process. In particular, the crucial catalytic nature of BCl3 has been clearly disclosed: in addition to activating the cyano groups, boron trichloride also works as chloride-transfer shuttle to prompt the reactions occurring and proceeding. The present result will put forwards the exploration over the formation mechanisms of phthalocyanines and porphyrins.

Publisher URL: www.sciencedirect.com/science

DOI: S1387700317303027

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