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In order to search for the interaction between Propythiouracil(ptu) and infinitely long armchair single-walled silicon nanotubes (SiNTs) is investigated using density functional theory (DFT). The structures of individual counterparts and hybrids have been optimized and the molecular properties have been evaluated. The Nuclear magnetic resonance spectroscopy (NMR) are witness to the substantial changes in the electronic properties of the SiNTs systems following the attachment of the ptu with the tube surface.

Computational studies of formation silicon nanotubes-propylthiouracil hybrids to investigate its role in confining propylthiouracil drug