Computational Study of 3,4-Diphenyl-4-(4-Metoxyphenyl)-1,2,5-Thiadiazoline 1,1-Dioxide for Molecular Photovoltaics
In this work, 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-4-(4-metoxyphenyl)-1,2,5-thiadiazoline 1,1-dioxide (Tanisol), 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.
Keywords: CONCEPTUAL DFT; DELTA G(SOLV); DIPOLE MOMENT; FLUORESCENCE SPECTRUM; INFRARED SPECTRUM; MOLECULAR STRUCTURE; POLARIZABILITY; ULTRAVIOLET SPECTRUM
Document Type: Research Article
Publication date: 01 January 2011
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