Accurate Quantum-Chemical Description of Gold Complexes with Pyridine and its Derivatives.

D. Mollenhauer, J. Floß, H.-U. Reissig, E. Voloshina, B. Paulus – 2011

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.

Titel
Accurate Quantum-Chemical Description of Gold Complexes with Pyridine and its Derivatives.
Verfasser
D. Mollenhauer, J. Floß, H.-U. Reissig, E. Voloshina, B. Paulus
Datum
2011
Kennung
10.1002/jcc.21765
Quelle/n
Zitierweise
J. Comput. Chem. 2011, 32, 1839-1845.
Art
Text
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