RT info:eu-repo/semantics/article
T1 Interaction of aromatic molecules with small gold clusters
A1 Molina Martín, Luis Miguel
A1 López Santodomingo, María José
A1 Alonso Martín, Julio Alfonso
K1 Aromatic molecules
K1 Moléculas aromáticas
AB Ab initio density functional simulations have been performed to study the adsorption of aromatic molecules (benzene and toluene) on small Aun clusters. The calculations reveal a strong interaction between gold and electrons of benzene, accompanied by a small electronic charge transfer from benzene to gold. We report a variety of binding conformations, with varying degrees of contact between the carbon atoms in benzene and the cluster. Therefore, the interaction between the aromatic part of molecules involved in the synthesis of fine chemicals catalyzed by gold must not be neglected, and could play an important role during some reaction stages.
PB Elsevier
YR 2017
FD 2017
LK http://uvadoc.uva.es/handle/10324/29146
UL http://uvadoc.uva.es/handle/10324/29146
LA eng
NO Chemical Physics Letters, 2017,  Volume 684, Pages 91-96
NO Producción Científica
DS UVaDOC
RD 24-abr-2024