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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.


Optimized molecular structures of the molecules under study.
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Figure 1: Optimized molecular structures of the molecules under study.

Mentions: Figure 1 shows the optimized structure of the studied molecules. TD-DFT was used to obtain the absorption spectra of the first six excited states. To obtain the emission spectra, the first dominant excited state was optimized with CIS calculations, and energy calculations were then performed using TD-DFT for the first six excited states.


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)

Optimized molecular structures of the molecules under study.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

Figure 1: Optimized molecular structures of the molecules under study.
Mentions: Figure 1 shows the optimized structure of the studied molecules. TD-DFT was used to obtain the absorption spectra of the first six excited states. To obtain the emission spectra, the first dominant excited state was optimized with CIS calculations, and energy calculations were then performed using TD-DFT for the first six excited states.

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.