This work is devoted to a theoretical study of the 2-naphthyl + 1,3-butadiene reaction aimed at understanding the hydrogen-loss mechanism in the reactions of n-naphthyl (n=1,2) with 1,3-butadiene. All intermediates and transition states, their vibrational frequencies and zero-point vibrational energies, and the potential energy diagram were calculated at the G3(MP2,CC)//B3LYP/6-311Gāā theoretical level. The estimate of the reaction rate constant gives the order of 10-13 cm3 molecule-1 s-1 at temperatures below 500 K.
