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Role of electronic localization in the phosphorescence of iridium sensitizing dyes
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10.1063/1.4757286
/content/aip/journal/jcp/137/15/10.1063/1.4757286
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/15/10.1063/1.4757286

Figures

Image of FIG. 1.
FIG. 1.

Schematic representation of the single determinant configurations used in Δ-SCF calculations.

Image of FIG. 2.
FIG. 2.

Molecular structure of Ir(ppy)3 as a 3d model and a chemical formula.

Image of FIG. 3.
FIG. 3.

Ir(ppy)3 HOMO (left) and LUMO (right) calculated using the ground-state electronic density.

Image of FIG. 4.
FIG. 4.

Inter-site V parameters calculated for a Ir-C-C-C-C chain, as a function of distance. V dp denotes the interaction parameter between Ir d and C p states, while V ds denotes that between Ir d and C s states.

Image of FIG. 5.
FIG. 5.

Inter-site V parameters calculated for a Ir-N-C-C-C chain, as a function of distance. V dp denote interaction parameter between Ir d and C,N p states, while V ds denote those between Ir d and C,N s states.

Image of FIG. 6.
FIG. 6.

Molecular structure of FIrpic as a 3d model and a chemical formula.

Image of FIG. 7.
FIG. 7.

FIrpic HOMO (left) and LUMO (right) calculated using the ground-state electronic density.

Image of FIG. 8.
FIG. 8.

Molecular structure of PQIr as a 3d model and a chemical formula.

Image of FIG. 9.
FIG. 9.

PQIr HOMO (left) and LUMO (right) calculated using the ground-state electronic density.

Image of FIG. 10.
FIG. 10.

A simple description of the MLCT character of the excited states in the Ir complexes.

Image of FIG. 11.
FIG. 11.

Triplet and singlet energies computed as a function of on-site U on Ir d states. No inter-site V is included.

Image of FIG. 12.
FIG. 12.

Triplet and singlet energies computed as a function of inter-site V between Ir d and C,N s, p states. U = 7.36 eV fixed at the computed value.

Image of FIG. 13.
FIG. 13.

ΦNSP schematically represented both by spin-unpolarized orbitals and an equivalent transition state.

Image of FIG. 14.
FIG. 14.

Doubly excited-state that can participate in n NSP(r).

Tables

Generic image for table
Table I.

Lowest TDDFT triplet and singlet excited state energies compared with experiment. All values are in eV and given relative to the ground-state energy.

Generic image for table
Table II.

Linear-response values of U and V parameters. We use the notation and . All values are in eV.

Generic image for table
Table III.

Δ-SCF calculation of the lowest triplet and singlet states for Ir(ppy)3. All values are in eV and measured from the ground-state energy.

Generic image for table
Table IV.

Lowest triplet and singlet excited-state energies obtained with TDDFT and from experiments for FIrpic. All values are in eV and measured from the ground-state energy.

Generic image for table
Table V.

Linear-response values of U and V parameters. All values are in eV.

Generic image for table
Table VI.

Δ-SCF calculation of the lowest triplet and singlet states. All values are in eV and given relative to the ground-state.

Generic image for table
Table VII.

Lowest triplet and singlet excited-state energies obtained with TDDFT and from experiments for PQIr. All values are in eV and measured from the ground state.

Generic image for table
Table VIII.

Linear-response values of U and V parameters. All values are in eV.

Generic image for table
Table IX.

Δ-SCF calculation of the lowest triplet and singlet states for PQIr. All values are in eV and given relative to the ground-state.

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/content/aip/journal/jcp/137/15/10.1063/1.4757286
2012-10-18
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Role of electronic localization in the phosphorescence of iridium sensitizing dyes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/15/10.1063/1.4757286
10.1063/1.4757286
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