Theoretical study on the Potential energy surface of Numan rotation of N-Nitrosopiperazine

Newman rotations of large molecules are important relative to small molecules because the energy barrier of large molecules reactions due to their rotations can be changed. One Newman rotations for N,N’-dinitrosopiperazine molecule with two barriers is studied. The PES of NO rotation of N,N’-dinitrosopiperazinee is evaluated by DFT-B3LYP method in connection with the Pople 6-311+g(d,p) basis set. During NO rotation There are two barriers with the barrier energies of 24.72 and 28.69 kcal mol-1 in N,N’-dinitrosopiperazine molecule.