On the formation of naphthalene cation in space from small hydrocarbon molecules: A theoretical study

We have investigated the formation of naphthalene cation from the successive addition of two ethynyl radical on benzene cation and from the addition of protonated diacetylene on benzene. Ab initio methods of quantum chemistry have been used for that purpose. Reactions paths have been optimized at the B3LYP/6-311G(d, p) theoretical level and the final energies recomputed at the CCSD(T)/6-311++G(d, p) one. This study shows that in cold space environments, there exists a very efficient route for the formation of naphthalene cation starting from benzene and protonated diacetylene.