The polythiophene molecular segment as a sensor model for H2O, HCN, NH3, SO3, and H2S: a density functional theory study
| Autor: | Etesam Ganjian, Ali Shokuhi Rad, Mehri Esfahanian, Habib-Allah Tayebi, Samaneh Bagheri Novir |
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| Rok vydání: | 2015 |
| Předmět: |
Organic Chemistry
Analytical chemistry Charge (physics) 02 engineering and technology Interaction energy Sensor model 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Catalysis Spectral line 0104 chemical sciences Computer Science Applications Inorganic Chemistry chemistry.chemical_compound Adsorption Computational Theory and Mathematics chemistry Chemical physics Polythiophene Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Orbital analysis |
| Zdroj: | Journal of molecular modeling. 22(6) |
| ISSN: | 0948-5023 |
| Popis: | Studying the interaction of some atmospheric gases (H2O, HCN, NH3, SO3 and H2S) with 3PT oligomers is important in the development of polymeric sensors for gas detection. In the present study, we studied the relaxed geometries, interaction energies, charge analysis, HOMO-LUMO orbital analysis, and UV-vis spectra of all interacted systems using first-principles density functional theory (DFT). All these analyses indicated the potential of polythiophene as an inexpensive polymeric sensor for the analytes mentioned. Interaction energy values of -19.90, -19.66, -14.01, -8.70, and -4.76 kJ mol(-1) were achieved for adsorption of SO3, H2O, NH3, HCN, and H2S on 3PT, respectively. Consequently, clarification of their physical parameters became the major focus of this study. |
| Databáze: | OpenAIRE |
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