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

作者：Mollenhauer Doreen^*; Floss Johannes; Reissig Hans Ulrich; Voloshina Elena; Paulus Beate

来源：Journal of Computational Chemistry, 2011, 32(9): 1839-1845.

DOI：10.1002/jcc.21765

• gold
• pyridine
• quantum chemistry
• DFT
• dispersion correction
• adsorption
• complex

Interaction of gold with pyridine and its derivatives was studied by means of different wavefunction-based correlation methods and standard 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 p-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.

• 出版日期2011-7-15