Abstract
A new semiempirical SCF MO procedure suitable for calculation of the energy and geometry of transition metal organometallic compounds is presented. The parametrization including H, C, N, O, Cl, Fe, Ni and Pd atoms has been developed and calculations of the energy and geometry for a number of organic compounds and some nickel, iron and palladium complexes have been performed. The relative stability of the palladium superoxo complexes formed by π- and σ-type coordinations of superoxoion to palladium atom in monomeric and trimeric palladium compounds has been investigated with the aid of CNDO-S 2. A detailed mechanism of ethylene oxidation by the palladium nitrite complex Pd(NO 2)Cl(CH 3CN) 2 has been studied with the help of CNDO-S 2.
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