Mechanistic, energetic and structural studies of single-walled carbon nanotubes functionalized with penicillamine

Mechanistic, energetic and structural studies of single-walled carbon nanotubes functionalized with penicillamine

Using the density functional theory, the possible non-covalent interactions and six mechanisms of covalent functionalization of the drug penicillamine with functionalized carbon nanotubes (CNT) were investigated. Quantum molecular descriptors of the non-covalent configurations were studied. It was d...

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Bibliographic Details
Main Authors: Shaki Hosein, Morsali Ali, Raissi Heidar, Hakimi Mohammad, Beyramabadi Ali S.
Format: Article
Language:English
Published: Serbian Chemical Society 2018-01-01
Series:Journal of the Serbian Chemical Society
Subjects:
density functional theory
quantum molecular descriptors
covalent and non-covalent functionalization
reaction mechanisms
Online Access:http://www.doiserbia.nb.rs/img/doi/0352-5139/2018/0352-51391700072S.pdf

Internet

http://www.doiserbia.nb.rs/img/doi/0352-5139/2018/0352-51391700072S.pdf

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