Investigating the resonance energy and charge transfer in the clonidine and c60-clonidine-fullerene carriers with quantum chemistry calculations

Document Type: Research Paper


Department of Materials Engineering, Bu-Ali Sina University, Hamedan 65178-38695, Iran.


Clonidine has two aromatic rings in which halogens are attached to one ring in this study, both in drug state and in fullerene nanostructure, and by changing the type of halogen at the * HF / 6-31G level and in The gas phase was first optimized and then the NBO calculations were performed. The results obtained in N61, N63 and N5, N3 indicate the highest rhizanese energy and load transfer that, with variations in the type of halogen from fluorine to bromine, in all resonance energies in the nanoparticle The drug shows more values, while in all situations, the amount of drug load in the drug is similar to the nano-carrier in the same conditions. 


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