6533b832fe1ef96bd129a250
RESEARCH PRODUCT
Theoretical calculations on the valence electronic structure of naphthalocyanine: comparison with experimental photoemission data
Enrique OrtíFrancisco TomásM.c. PiquerasPedro M. ViruelaR. Cresposubject
Valence (chemistry)Condensed matter physicsNaphthalocyanineChemistryMechanical EngineeringMetals and AlloysElectronic structureCondensed Matter PhysicsMolecular physicsElectronic Optical and Magnetic Materialssymbols.namesakechemistry.chemical_compoundMechanics of MaterialsMaterials ChemistrysymbolsDensity of statesMoleculeHamiltonian (quantum mechanics)Electronic band structureNaphthalenedescription
Abstract We present a theoretical investigation of the electronic structure of metal-free 2,3-naphthalocyanine (2,3-H2Nc) using the valence effective Hamiltonian (VEH) technique. The VEH-DOVS curves obtained for 2,3-H2Nc are correlated with those calculated for naphthalene molecule and a one-to-one correspondence is found. From the electronic structure standpoint, naphthalocyanine has to be viewed as formed by joining four naphthalene moieties to the central carbon-nitrogen ring. An excellent quantitative agreement is found between VEH-DOVS curves and experimental photoemission data.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1993-04-01 | Synthetic Metals |