Density functional theory study of the optical and electronic properties of oligomers based on phenyl-ethynyl units linked to triazole, thiadiazole, and oxadiazole rings to be used in molecular electronics

Journal of Chemical Physics

Volumn 132, Issue 6, 2010, Pages

  Garzón, Andŕs ^a   Granadino Roldán, Joś M ^a   Moral, Mónica ^a   García, Gregorio ^a   Fernández Liencres, M Paz ^a   Navarro, Amparo ^a   Pea Ruiz, Tomás ^a   Fernández Gómez, Manuel ^a  

^a Universidad de Ján   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH ALTERNATION; ELECTRICAL CONDUCTIVITY; ELECTRON-CONDUCTING POLYMERS; ETHYNYL; HIGHEST OCCUPIED MOLECULAR ORBITAL; INTRAMOLECULAR REORGANIZATION ENERGIES; LOWEST UNOCCUPIED MOLECULAR ORBITAL; LUMO ENERGY; OLIGOMER CHAINS; OPTICAL AND ELECTRONIC PROPERTIES; ORBITAL ANALYSIS; OXADIAZOLE RINGS; OXADIAZOLES; PHENYLETHYNYL; PLANARITY; RELATED COMPOUNDS; THIADIAZOLES;

BOND LENGTH; CONDUCTING POLYMERS; DENSITY FUNCTIONAL THEORY; ELECTRIC CONDUCTIVITY; ELECTRON AFFINITY; MOLECULAR ELECTRONICS; MOLECULAR MODELING; MOLECULAR ORBITALS; NITROGEN COMPOUNDS; OLIGOMERS; OPTICAL PROPERTIES; ORGANIC CONDUCTORS; SULFUR COMPOUNDS;

ELECTRONIC PROPERTIES;

EID: 76749139566     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3309585     Document Type: Article

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