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

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...

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Bibliographic Details
Published in:Oriental journal of chemistry 2016, Vol.32 (1), p.291-294
Main Authors: Shameli, A., Shojaei, S., Balali, E, Khadivei, R
Format: Article
Language:English
Subjects:
Confining
Density functional theory
Magnetic properties
Nanotubes
NMR
Nuclear magnetic resonance
Silicon
Online Access:Get full text
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Summary: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.
ISSN:0970-020X
2231-5039
DOI:10.13005/ojc/320132