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Theoretical studies of the interactions between emeraldine synthons and palladium atom

Białek B.

Prace Naukowe. Chemia i Ochrona Środowiska / Akademia im. Jana Długosza w Częstochowie

2005

Vol. 10

13--17

In this paper we present the results of theoretical investigation of the electronic structure of emeraldine (EM) synthons, which are benzoquinodiimine (BQD) and phenylenediamine (PPDA), and the changes of the structure caused by a contact with Pd atom. We have found that the interaction of Pd with the EM synthons does not alter much the molecules molecular structure, but influences n a large degree the position of the investigated systems frontier orbitals in energy scale.