Journalartikel

Jahr der Veröffentlichung: 2011

Seiten: 1839-1845

Zeitschrift: Journal of Computational Chemistry

Bandnummer: 32

Heftnummer: 9

DOI Link: https://doi.org/10.1002/jcc.21765

Verlag: Wiley

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.

Harvard-Zitierstil: Mollenhauer, D., Floss, J., Reissig, H., Voloshina, E. and Paulus, B. (2011) Accurate quantum‐chemical description of gold complexes with pyridine and its derivatives, Journal of Computational Chemistry, 32(9), pp. 1839-1845. https://doi.org/10.1002/jcc.21765

APA-Zitierstil: Mollenhauer, D., Floss, J., Reissig, H., Voloshina, E., & Paulus, B. (2011). Accurate quantum‐chemical description of gold complexes with pyridine and its derivatives. Journal of Computational Chemistry. 32(9), 1839-1845. https://doi.org/10.1002/jcc.21765