Producción Científica Profesorado

DFT analysis: Fe4 cluster and Fe (110) surface interaction studies with pyrrole, furan, thiophene and selenophene molecules.



Camacho Mendoza, Rosa Luz

2014

DFT analysis: Fe4 cluster and Fe (110) surface interaction studies with pyrrole, furan, thiophene and selenophene molecules. Rosa L. Camacho-Mendoza, Eliazar Aquino-Torres, Julián Cruz-Borbolla, José G. Alvarado-Rodríguez, Oscar Olvera-Neria. N. Jayanthi, Thangarasu Pandiyan. Structural Chemistry 25 (2014) 115-126.


Abstract


DFT studies of both the Fe4 cluster and the Fe(110) surface interaction with pyrrole, furan, thiophene, and selenophene showed that selenophene forms a stabler adsorbate iron complex than the other heterocyclic molecules; this is consistent with the binding energy data that were calculated between the Fe cluster and the Fe(110) surface with the heterocycles. Furthermore, when the adsorption of the compounds with the iron cluster was analyzed by molecular orbital studies, the orbitals of selenophene overlapped more strongly with the Fe atom than that of the other molecules. In TD-DFT, the ? ? ?* peak observed for the molecules disappeared when they formed complexes, and there appeared a charge transfer band (ligand to metal), thus confirming the coordination of these molecules with the cluster. The data suggest that the chemisorption is an exothermic process.



Producto de Investigación




Artículos relacionados

Study on the intramolecular transannular chalcogentin interactions in dithiastannecine compounds.

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

Structural Studies by NMR and X-Ray Crystallography of N-(p-Toluenesulfonyl)-Amino Acids

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...

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...

Pentacoordination at antimony in dibenzostibocines via DSb transannular interactions (D = O, S): A s...

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

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