A theoretical investigation of gas phase NO3 initiated nitration of p-cresol

► A study of the NO3 initiated nitration of p-cresol in the presence of NO2. ► Addition-elimination versus hydrogen abstraction reaction mechanism. ► The nitration occurs by the addition-elimination reaction mechanism. ► NO3 and NO2 are added at the ipso and ortho positions, respectively. ► HNO3 is eliminated by a 1,2-elimination.