Abstract
AbstractStable structures of complexes formed by the interaction of [PtCl3(Eug)]‐ with either 5,7‐dichloro‐8‐hydroxyquinoline or 5‐nitro‐8‐hydroxyquinoline are determined and compared to the experimental results. Interaction energies and variation of Gibbs free energies, AIM and MEP analysis are carried out at B3LYP/LanL2DZ level of theory to explore characteristics of the complexes and the Pt∙∙∙X (X = N, O) contacts. The obtained results show that charge‐transfer interaction plays a significant role in stabilizing of the examined complexes. It is remarkable that the calculated IR spectra of the examined complexes are well matched with those of the experimental results.
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