DFT Study on the Covalent Adsorption of Drug Carvedilol onto COOH Functionalized Carbon Nanotubes

摘要

In this work, using quantum mechanics, the interaction of drug carvedilol with (5, 5) COOH functionalized single wall carbon nanotubes (SWNT) have been studied. All of the calculations have been performed using a hybrid density functional method (B3LYP) in gas and solution phases. Two possible modes of covalent interaction of carvedilol onto COOH functionalized SWNT were investigated. Quantum molecular descriptors and frontier orbital analysis in the drug-nanotube systems were studied. It was found that bonding of carvedilol to COOH functionalized carbon nanotubes through hydroxyl group is stronger than amino group.