DFT STUDY ON THE MECHANISTIC, ENERGETIC AND STRUCTURAL ASPECTS OF ADSORPTION OF TIRAPAZAMINE ONTO PRISTINE AND FUNCTIONALIZED CARBON NANOTUBES

DFT STUDY ON THE MECHANISTIC, ENERGETIC AND STRUCTURAL ASPECTS OF ADSORPTION OF TIRAPAZAMINE ONTO PRISTINE AND FUNCTIONALIZED CARBON NANOTUBES

Using density functional theory, noncovalent interactions and two mechanisms of covalent functionalization of drug tirapazamine with pristine, COOH and COCl functionalized carbon nanotube (NT, NTCOOH and NTCOCl) have been investigated. Quantum molecular descriptors of noncovalent configurations were...

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Bibliographic Details
Main Authors: Sadaf Avarand, Ali Morsali, Mohammad M. Heravi, S. Ali Beyramabadi
Format: Article
Language:English
Published: Sociedade Brasileira de Química
Series:Química Nova
Subjects:
tirapazamine
quantum molecular descriptors
functionalized carbon nanotubes
covalent and noncovalent functionalization
reaction mechanisms
Online Access:http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000100049&lng=en&tlng=en

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http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000100049&lng=en&tlng=en

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