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

Mild Oxidation of C?C Bonds of Benzoiridacycles

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

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

Five-membered ring chelate complexes of Ni(II), Pd(II) and Pt(II) derived of di-(2-pyridyl)-N-ethyli...

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

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

Hypervalence in germanium compounds containing the tetracylic moiety {S(C6H3S)2O}Ge via OGe transann...

Hypervalence at tin(IV) by transannular bonding of sulfur in an eight-membered ring: The case of dib...

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

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