Producción Científica Profesorado

On the interaction of anisole and thioanisole derivatives with gold clusters studied by DFT



Camacho Mendoza, Rosa Luz

2018

On the interaction of anisole and thioanisole derivatives with gold clusters studied by DFT. Camacho-Mendoza, R.L., Zárate-Hernández, L.A., Vásquez-Pérez, J.M., Cruz-Borbolla, J., Alvarado-Rodríguez, J.G., Thangarasu, P., Computational and Theoretical Chemistry, 1126 (2018) 54-64


Abstract


The interaction of twenty anisole, thioanisole and derivatives with gold clusters was studied theoretically by DFT using different basis-sets. The Aun (n = 2 to 11) clusters were geometrically optimized and electronically characterized through their charges, molecular orbitals and bond energies. The studies of the most stable clusters Au10 and Au11 with the organic molecules displayed Cring?Au, Au?S, Au?O, and Au?H?C interactions; these last ones are significant because they play a crucial role in catalysis. The most stable systems were the Au11/sulfur derivatives, according to the HSAB model. These results were confirmed with the electron density topological analysis.






Artículos relacionados

Structural differences in eight- and ten-membered heterocyclic tin compounds displaying transannular...

Complexation of the uranyl ion (UO2)2+ with a tetraphenylimidodiphosphinate ligand: the first trinuc...

Study of the D?Sb (D = O, S) Transannular Interaction in Sb-Monohalogenated Dibenzostibocines ? An E...

Pyrite?Arsenopyrite Galvanic Interaction and Electrochemical Reactivity

Synthesis, characterization, and crystal structures of n-alkyldiorganodithiophosphates RS2P(OC6H4)2

Synthesis and Relative Stability of a Series of Compounds of Type [Fe(II)(bztpen)X]+, Where bztpen =...

Synthesis and crystal structures of cis-palladium(II) and cis-platinum(II) complexes containing dipy...

Synthesis and Spectroelectrochemical Studies of Mixed Heteroleptic Chelate Complexes of Ruthenium(II...

Pentacoordination at Germanium by Transannular Bonding of Sulfur or Oxygen in an Eight-Membered Ring...

Synthesis, characterization and crystal structures of dipyridyl-N-methylimine and cloro-bis (N,N?-2,...