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RESEARCH PRODUCT
Theoretical characterization of the electronic properties of unsymmetrical phthalocyanine analogues
R. CrespoM.c. PiquerasFrancisco TomásEnrique Ortísubject
Valence (chemistry)StereochemistryBand gapMechanical EngineeringMetals and AlloysElectronic structureCondensed Matter PhysicsElectronic Optical and Magnetic Materialschemistry.chemical_compoundsymbols.namesakechemistryMechanics of MaterialsMaterials ChemistryPhthalocyaninesymbolsPhysical chemistryHamiltonian (quantum mechanics)Electronic propertiesdescription
Abstract The electronic structure of unsymmetrical phthalocyanine-based compounds is investigated using the nonempirical valence effective Hamiltonian (VEH) method. The VEH results predict a slight but continuous destabilization of the HOMO level and a monotonous narrowing of the HOMO-LUMO energy gap as the size of the system increases. The theoretical trends are found to agree with optical absorption experimental data and show that the optical properties of phthalocyanine can be monitored by adjusting the size of the π-conjugated macrocycle.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1993-04-01 | Synthetic Metals |