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DFT study of the effect of substituents on the absorption and emission spectra of Indigo.

Cervantes-Navarro F, Glossman-Mitnik D - Chem Cent J (2012)

Bottom Line: Calculations were performed based on the framework of density functional theory (DFT) with the Becke 3- parameter-Lee-Yang-Parr (B3LYP) functional, where the 6-31 G(d,p) basis set was employed.The presented absorption and emission spectra were affected by the substitution position.When a hydrogen atom of the molecule was substituted by Cl or Br, practically no change in the absorbed and emitted energies relative to those of the indigo molecule were observed; however, when N was substituted by S or Se, the absorbed and emitted energies increased.

View Article: PubMed Central - HTML - PubMed

Affiliation: NANOCOSMOS Virtual Lab, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih 31109, Mexico. daniel.glossman@cimav.edu.mx.

ABSTRACT

Background: Theoretical analyses of the indigo dye molecule and its derivatives with Chlorine (Cl), Sulfur (S), Selenium (Se) and Bromine (Br) substituents, as well as an analysis of the Hemi-Indigo molecule, were performed using the Gaussian 03 software package.

Results: Calculations were performed based on the framework of density functional theory (DFT) with the Becke 3- parameter-Lee-Yang-Parr (B3LYP) functional, where the 6-31 G(d,p) basis set was employed. The configuration interaction singles (CIS) method with the same basis set was employed for the analysis of excited states and for the acquisition of the emission spectra.

Conclusions: The presented absorption and emission spectra were affected by the substitution position. When a hydrogen atom of the molecule was substituted by Cl or Br, practically no change in the absorbed and emitted energies relative to those of the indigo molecule were observed; however, when N was substituted by S or Se, the absorbed and emitted energies increased.

No MeSH data available.


Absorption and emission spectra of the molecules under study. The intensity is in arbitrary units but relative to the highest intensity for each molecule.
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Figure 2: Absorption and emission spectra of the molecules under study. The intensity is in arbitrary units but relative to the highest intensity for each molecule.

Mentions: Finally, the absorption and emission spectra were overlapped for each molecule, and the energies of the corresponding transitions were compared Figure 2.


DFT study of the effect of substituents on the absorption and emission spectra of Indigo.

Cervantes-Navarro F, Glossman-Mitnik D - Chem Cent J (2012)

Absorption and emission spectra of the molecules under study. The intensity is in arbitrary units but relative to the highest intensity for each molecule.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3472326&req=5

Figure 2: Absorption and emission spectra of the molecules under study. The intensity is in arbitrary units but relative to the highest intensity for each molecule.
Mentions: Finally, the absorption and emission spectra were overlapped for each molecule, and the energies of the corresponding transitions were compared Figure 2.

Bottom Line: Calculations were performed based on the framework of density functional theory (DFT) with the Becke 3- parameter-Lee-Yang-Parr (B3LYP) functional, where the 6-31 G(d,p) basis set was employed.The presented absorption and emission spectra were affected by the substitution position.When a hydrogen atom of the molecule was substituted by Cl or Br, practically no change in the absorbed and emitted energies relative to those of the indigo molecule were observed; however, when N was substituted by S or Se, the absorbed and emitted energies increased.

View Article: PubMed Central - HTML - PubMed

Affiliation: NANOCOSMOS Virtual Lab, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih 31109, Mexico. daniel.glossman@cimav.edu.mx.

ABSTRACT

Background: Theoretical analyses of the indigo dye molecule and its derivatives with Chlorine (Cl), Sulfur (S), Selenium (Se) and Bromine (Br) substituents, as well as an analysis of the Hemi-Indigo molecule, were performed using the Gaussian 03 software package.

Results: Calculations were performed based on the framework of density functional theory (DFT) with the Becke 3- parameter-Lee-Yang-Parr (B3LYP) functional, where the 6-31 G(d,p) basis set was employed. The configuration interaction singles (CIS) method with the same basis set was employed for the analysis of excited states and for the acquisition of the emission spectra.

Conclusions: The presented absorption and emission spectra were affected by the substitution position. When a hydrogen atom of the molecule was substituted by Cl or Br, practically no change in the absorbed and emitted energies relative to those of the indigo molecule were observed; however, when N was substituted by S or Se, the absorbed and emitted energies increased.

No MeSH data available.