The adsorbtion of drug anti cancer melphalane on surface boron nitride nanotubes: A DFT STUDY

• Autores: Abolghasem Shameli
• Localización: QUID: Investigación, Ciencia y Tecnología, ISSN-e 2462-9006, ISSN 1692-343X, Nº. Extra 2, 2018 (Ejemplar dedicado a: Special Issue), págs. 92-98
• Idioma: inglés
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• Resumen

  • In order to search for the interaction between Melphalane and nanotbe boron nitride 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 Density of States (DOS) Plots, nuclear quadrupole resonance (NQR) analysisand nuclear magnetic resonance spectroscopy (NMR) are witness to the substantial changes in the electronic properties of pristine Nanotubes boron nitride systems following the attachment of the melphalane with the nanotubes surface.