1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Substitution and chemical environment effects on the absorption spectrum of indigo
Rent:
Rent this article for
USD
10.1063/1.2166018
/content/aip/journal/jcp/124/7/10.1063/1.2166018
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/7/10.1063/1.2166018

Figures

Image of FIG. 1.
FIG. 1.

Sketch of indigo (left) and its H-like chromophore (right).

Image of FIG. 2.
FIG. 2.

Schematic representation of the HOMO (bottom) and LUMO (top) of indigo in . They have been obtained at the level.

Image of FIG. 3.
FIG. 3.

Comparison between the experimental and theoretical (Method 1 of Table IV) of indigo as a function of the medium. See the text for more details.

Image of FIG. 4.
FIG. 4.

Model used to simulate solid-state effects.

Image of FIG. 5.
FIG. 5.

Frontier orbitals of the M-2 model (Fig. 4) computed at the level. 135 and 136 are occupied and 137 and 138 are virtual molecular orbitals.

Image of FIG. 6.
FIG. 6.

Comparison between theoretical and experimental (nanometer) for substituted indigo. The central line indicate a perfect match, the two side lines indicating differences smaller than 10 and 20 nm, respectively.

Image of FIG. 7.
FIG. 7.

Sketch of the three 5, -OMe-indigo conformers investigated.

Image of FIG. 8.
FIG. 8.

Comparison between theoretical (in nanometer) and the average bond length (in angstrom).

Image of FIG. 9.
FIG. 9.

Comparison between theoretical (in nanometer) and the central distance (in angstrom).

Image of FIG. 10.
FIG. 10.

Comparison between theoretical (in nanometer) and the central N–H distance (in angstrom).

Image of FIG. 11.
FIG. 11.

Sketch of indigolike molecules.

Tables

Generic image for table
Table I.

Basis set effect on the (in nanometer) of indigo. All calculations have been performed with the hybrid B3LYP functional using the PCM(benzene) method for evaluating solvent effects.

Generic image for table
Table II.

Basis set effect on the indigo UV spectrum. All calculations have been performed with the hybrid B3LYP functional using the PCM(benzene) method for evaluating solvent effects. The geometry is determined at the PCM(benzene)- level.

Generic image for table
Table III.

Functional study for indigo. All results correspond to geometry and absorption spectrum. The PCM(benzene) method is used for both geometry optimization and TD-DFT evaluation.

Generic image for table
Table IV.

Comparison between experimental and theoretical (nanometer) of indigo in various solvents. Method 1 corresponds to calculations performed on the gas-phase geometries. Method 2 corresponds to the technique defined in Sec. III: .

Generic image for table
Table V.

Solid-state effects on the absorption spectra of indigo (see Fig. 4). The reported values correspond to the excitation energies to the states (and the corresponding oscillator forces in brackets). See the text for more details.

Generic image for table
Table VI.

Comparison between and experimental (nanometer) for symmetrically di-substituted indigo.

Generic image for table
Table VII.

Comparison between and experimental (nm) for substituted indigo.

Generic image for table
Table VIII.

Comparison between the experimental and theoretical for the compounds depicted in Fig. 11.

Loading

Article metrics loading...

/content/aip/journal/jcp/124/7/10.1063/1.2166018
2006-02-16
2014-04-23
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Substitution and chemical environment effects on the absorption spectrum of indigo
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/7/10.1063/1.2166018
10.1063/1.2166018
SEARCH_EXPAND_ITEM