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Linear absorbance of the pheophorbide- butanediamine dendrimer in solution: Computational studies using a mixed quantum classical methodology
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10.1063/1.2890721
/content/aip/journal/jcp/128/15/10.1063/1.2890721
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/15/10.1063/1.2890721
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Pheo-DAB-dendrimer with four Pheo molecules linked covalently to the dendrimeric structure.

Image of FIG. 2.
FIG. 2.

Two different structures of formed in a single MD run. Upper panel: At ; lower panel: at (solvent molecules are not shown, counting of the Pheo molecules in the lower panel as in the upper one; point of view has been slightly changed for optimal presentation). The snapshot clearly displays dimer formation by Pheo 1 and 2.

Image of FIG. 3.
FIG. 3.

Room temperature steady state absorption of dissolved in ethanol using different approximations. The modulation of the single chromophore excitation energy by the solvent molecules is neglected. An averaging with respect to 40 different MD runs has been carried out. All spectra have been normalized to their maximum. Strongly fluctuating light gray line: LRT absorption [Eqs. (30) and (32) including the integration of Eq. (25)]. full line (blue): Absorption according to Eq. (42) using adiabatic exciton states determined every . Contributions of the individual exciton level (from left to right) are shown by dashed lines (green).

Image of FIG. 4.
FIG. 4.

Room temperature steady state absorption of dissolved in ethanol using different approximations and comparison with the experimental data of Ref. 1 (dashed-dotted line, red). The modulation of the single chromophore excitation energy by the solvent molecules is incorporated. All spectra have been normalized to their maximum. Strongly fluctuating light gray line: LRT absorption [Eqs. (30) and (32) including the integration of Eq. (25)] covering an average with respect to 40 different MD runs. Broad line (black): Inclusion of additional broadening according to Eq. (33). Small full line (blue): Absorption according to Eq. (42) using adiabatic exciton states determined every . Contributions of the individual exciton level (from left to right) are shown by dashed (green) lines.

Image of FIG. 5.
FIG. 5.

Adiabatic exciton energies [Eq. (38)] and oscillator strengths [Eq. (41)] versus time. The data have been computed every and follow from a single MD run. Together with other data, they have been used to compute the absorbance of Fig. 3 (direct solvent induced modulations of the single chromophore excitation energies are neglected). Upper panel: , , lower line (black); , light gray line (green); , gray line (magenta); , upper gray line (red). Lower panels: Oscillator strength (with increasing from below to above).

Image of FIG. 6.
FIG. 6.

Square of adiabatic exciton expansion, coefficients [Eq. (39)], taken every and referring to the energies shown in Fig. 5 (direct solvent induced modulations of the single chromophore excitation energies are neglected). , from left to right; , from top to bottom.

Image of FIG. 7.
FIG. 7.

Adiabatic exciton energies [Eq. (38)] and oscillator strengths [Eq. (41)] versus time. The data have been computed every and follow from a single MD run. Together with other data, they have been used to compute the absorbance of Fig. 4 (solvent induced modulations of the single chromophore excitation energies are included). Upper panel: , , lower line (black); , light gray line (green); , gray line (magenta); , upper gray line (red). Lower panels: Oscillator strength (with increasing from below to above).

Image of FIG. 8.
FIG. 8.

Room temperature steady state DCL absorption of dissolved in ethanol compared with the experimental data of Ref. 1 (dashed-dotted line, red). The modulation of the single chromophore excitation energy by the solvent molecules is incorporated. All spectra have been normalized to their maximum. Inclusion of intrachromophore vibrations according to Eqs. (36) and (49). High-frequency vibrations are according to Ref. 44 (Table I) with energies up to about and dimensionless electron vibrational coupling larger than 0.1. Dashed line (blue): Low-frequency coordinate Stokes shift . Solid line: (for explanation, see also text).

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/content/aip/journal/jcp/128/15/10.1063/1.2890721
2008-04-16
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Linear absorbance of the pheophorbide-a butanediamine dendrimer P4 in solution: Computational studies using a mixed quantum classical methodology
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/15/10.1063/1.2890721
10.1063/1.2890721
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