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Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins
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10.1063/1.2361290
/content/aip/journal/jcp/125/16/10.1063/1.2361290
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/16/10.1063/1.2361290

Figures

Image of FIG. 1.
FIG. 1.

Representation of the electronic processes considered. The vibrational levels have been omitted for clarity.

Image of FIG. 2.
FIG. 2.

Sketch of coumarin with numbering of substitution position.

Image of FIG. 3.
FIG. 3.

Comparison between theoretical and experimental of substituted coumarin of Table II. All values are in nanometers. The SLR values are obtained with Eq. (1). The central diagonal line indicates a perfect match between experiment and theory, whereas the molecules inside the two sidelines present discrepancies limited to .

Image of FIG. 4.
FIG. 4.

Comparison between theoretical and experimental of substituted coumarin of Table III. All values are in nanometers. The SLR values are obtained with Eq. (3). The central diagonal line indicates a perfect match between experiment and theory, whereas the molecules inside the two sidelines present discrepancies limited to .

Image of FIG. 5.
FIG. 5.

Comparison between theoretical and experimental auxochromic shifts for the of substituted coumarin of Table IV. All values are in nanometers.

Tables

Generic image for table
Table I.

Methodological study for unsubstituted coumarin. All values are in nanometers. See the text for more details.

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Table II.

Comparison between theoretical and experimental in nanometers. The values are for the enol form, except when noted. Unsubst stands for nonsubstituted coumarin. See the text for more details.

Generic image for table
Table III.

Comparison between theoretical and experimental in nanometers. Unsubst stands for nonsubstituted coumarin. The underlined experimental data have been obtained in EtOH at .

Generic image for table
Table IV.

Comparison between theoretical experimental wavelengths (nm) for the 0-0 phosphorescence. All values have been obtained by gas-phase calculations.

Generic image for table
Table V.

Comparison between theoretical and experimental wavelengths (nm) for transitions. All values have been obtained by calculations, with solvent effects included for benzene and water cases. All experimental data have been taken in Ref. 89.

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/content/aip/journal/jcp/125/16/10.1063/1.2361290
2006-10-27
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/16/10.1063/1.2361290
10.1063/1.2361290
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