INVESTIGADORES
SCHERLIS PEREL Damian Ariel
artículos
Título:
pi-Stacking of charged thiophene oligomers.
Autor/es:
D. A. SCHERLIS, N. MARZARI.
Revista:
JOURNAL OF PHYSICAL CHEMISTRY B
Referencias:
Año: 2004 vol. 108 p. 17791 - 17795
ISSN:
1089-5647
Resumen:
The ð-stacking of oxidized thiophene oligomers is investigated using extensive ab initio quantum chemistrymethods. Dimers of singly charged oligothiophenes are unstable in the gas phase but can be stabilized asbound dications in the singlet state by a polarizable solvent such as acetonitrile. Our calculations provide adetailed description of the mechanisms and the energetics involved in the dimerization phenomenon andhighlight the role and importance of the environment in the stabilization of the stacks. The need for accuratetreatments of electronic correlations and of solvation effects for a realistic description of these materials isunderscored.