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

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

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

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

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...

Six-membered ring chelate complexes of Pd(II) and Pt(II) derived from di-(2-pyridyl)pyrimidin-2-ylsu...

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

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

Ni(II) and Pd(II) organometallic and coordination complexes with a new tridentate N,N,O-donor ligand...

Mild Oxidation of C?C Bonds of Benzoiridacycles