THEORETICAL-STUDY ON S(N)2 REACTIONS BETWEEN METHYL NITRATE AND VARIOUS NUCLEOPHILES

Ab initio and semi-empirical MO AM1 methods have been employed to stud y the electronic structures of a series of nucleophiles and methyl nit rate, and the gas-phase S(N)2 reactions between them, The regularity o f changes of structure, energy and charge during the reaction are inve stigated, According to the calculated activation energies of the react ions, the magnitude of the nucleophilicity of eight nucleophiles is gi ven as OH->F->I->NO3->CN->Br->Cl-N3-.