6 thioguanine sensing using poly pyrrole: DFT study

The conducting polymers (CPs) are the important materials due to their large surface area, high thermal stability, good conductivity, easy shape, process and properties can be tuned by modifying structures or processing. Few have emerged as potential candidate for determination of a few anti-cancer drugs. In present study, sensing ability Poly-pyrrole (poly-py) has been investigated with without presence 6 thioguanine (6-TG) anti- cancer drug molecules using density functional theory based ab-initio approach. sensitivity discussed in terms variation HOMO-LUMO, states, total energy adsorption energy. interaction between poly-pyrrole is found physisorption type, means reusable sensor material. negative confirms exothermic, guesses low operational temperature. A remarkable change HOMO-LUMO gap (6-TG), near poly-pyrrole, this polymer drug.