Methane activation by alternant [N2O2]•+ and [N2S2]•+ cluster radical cations KU Leuven
© 2018 Elsevier B.V. Methane activation reaction by small alternant [N 2 Y 2 ] [rad]+ (Y[dbnd]O, S) radical cation rings is predicted by the methods of computational chemistry. Approximate density functional theory and coupled cluster singles and doubles with perturbative triples calculations are employed to investigate the potential energy surface of this putative reaction. On the contrary to previously reported methane activation processes by ...