Computational Study of 3,4‐Diphenyl‐1,2,5‐Thiadiazole 1‐Oxide for Organic Photovoltaics | Zendy

Daniel GlossmanMitnik | Zendy

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Computational Study of 3,4‐Diphenyl‐1,2,5‐Thiadiazole 1‐Oxide for Organic Photovoltaics

Author(s) -

Daniel GlossmanMitnik

Publication year - 2009

Publication title -

international journal of photoenergy

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.426

H-Index - 51

eISSN - 1687-529X

pISSN - 1110-662X

DOI - 10.1155/2009/806714

Subject(s) - polarizability , density functional theory , computational chemistry , reactivity (psychology) , chemistry , molecule , solvation , dipole , infrared , solubility , organic chemistry , physics , medicine , alternative medicine , pathology , optics

We make use of a model chemistry within Density FunctionalTheory (DFT) recently presented, which is called CHIH-DFT, to calculatethe molecular structure of 3,4-diphenyl-1,2,5-thiadiazole 1-oxide (TSO), aswell to predict its infrared (IR), ultraviolet (UV-Vis) and fluorescence (Fluo)spectra, the dipole moment and polarizability, the free energy of solvation indifferent solvents as an indication of solubility, and the chemical reactivityparameters that arise from Conceptual DFT. The calculated values are compared with the available experimental data for this molecule as a means ofvalidation of our proposed model chemistry

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