Computational Study of 3,4-Diphenyl-1,2,5-Thiadiazole 1-Oxide for Organic Photovoltaics
Author
Source
International Journal of Photoenergy
Issue
Vol. 2009, Issue 2009 (31 Dec. 2009), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2010-02-03
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
We make use of a model chemistry within Density Functional Theory (DFT) recently presented, which is called CHIH-DFT, to calculate the molecular structure of 3,4-diphenyl-1,2,5-thiadiazole 1-oxide (TSO), as well to predict its infrared (IR), ultraviolet (UV-Vis) and fluorescence (Fluo) spectra, the dipole moment and polarizability, the free energy of solvation in different solvents as an indication of solubility, and the chemical reactivity parameters that arise from Conceptual DFT.
The calculated values are compared with the available experimental data for this molecule as a means of validation of our proposed model chemistry.
American Psychological Association (APA)
Glossman-Mitnik, Daniel. 2010. Computational Study of 3,4-Diphenyl-1,2,5-Thiadiazole 1-Oxide for Organic Photovoltaics. International Journal of Photoenergy،Vol. 2009, no. 2009, pp.1-8.
https://search.emarefa.net/detail/BIM-499586
Modern Language Association (MLA)
Glossman-Mitnik, Daniel. Computational Study of 3,4-Diphenyl-1,2,5-Thiadiazole 1-Oxide for Organic Photovoltaics. International Journal of Photoenergy No. 2009 (2009), pp.1-8.
https://search.emarefa.net/detail/BIM-499586
American Medical Association (AMA)
Glossman-Mitnik, Daniel. Computational Study of 3,4-Diphenyl-1,2,5-Thiadiazole 1-Oxide for Organic Photovoltaics. International Journal of Photoenergy. 2010. Vol. 2009, no. 2009, pp.1-8.
https://search.emarefa.net/detail/BIM-499586
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-499586