Producción Científica Profesorado

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



Alvarado Rodríguez, José Guadalupe

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?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 CringAu, AuS, AuO, and Au---HC 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.



Producto de Investigación




Artículos relacionados

Pyrite?Arsenopyrite Galvanic Interaction and Electrochemical Reactivity

Study on the intramolecular transannular chalcogentin interactions in dithiastannecine compounds.

Synthesis, characterization and crystal structures of organolead dithiolate compounds displaying tra...

Synthesis and Crystal Structure of [Te{S(C6H3S)2O}]: A Tetracyclic Tellurium(II) Compound Displaying...

cis-Palladium(II) complexes of derivatives of di-(2-pyridyl)methane: Study of the influence of the b...

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

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

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

Synthesis and crystal structure of the N-8-(diphenyl-hydroxy-2-aminomethylpyridine)borane

Mild Oxidation of C?C Bonds of Benzoiridacycles