Reaction mechanisms and kinetics of the isomerization processes of naphthalene peroxy radicals Hasselt University
The isomerization processes of naphthalene peroxy radicals [C10H8–OH].–O2 into bicyclic peroxy or oxy hydroperoxide radicals via ring closure and intramolecular hydrogen transfers have been studied computationally using density functional theory, along with various exchange–correlation functionals and an extremely large basis set. The calculated energy profiles have been supplemented with calculations of kinetic rate constants under atmospheric ...