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Amide Coupling Reaction for the Synthesis of Bispyridine-based Ligands and Their Complexation to Platinum as Dinuclear Anticancer Agents
Published on: May 28, 2014
Accurate quantum-chemical description of gold complexes with pyridine and its derivatives
Doreen Mollenhauer1, Johannes Floss, Hans-Ulrich Reissig
1Institute of Chemistry and Biochemistry-Physical and Theoretical Chemistry, Freie Universität Berlin, Takustra 3, 14195 Berlin, Germany. cmodo@chemie.fu-berlin.de
Abstract:
Interaction of gold with pyridine and its derivatives was studied by means of different wavefunction-based correlation methods and standar DFT functionals as well as accounting for dispersion correction. Comparison of the calculated binding energies with benchmark CCSD(T)results allows us to find an appropriate computational method, when considering the two structures reflecting the interaction of gold with the lone pair at nitrogen, on the one hand, and with the π-system of pyridine, on the other hand. Additional binding sites were evaluated, when performing potential energy surface calculations and structure optimizations. The enhancement of the interaction energy due to donor substituents in the 4-position of the pyridine molecule has been investigated.

