Nosrat Madadi Mahani - Department of Chemistry, Payame Noor University, ۱۹۳۹۵-۴۶۹۷, Tehran, Iran.

Single walled carbon nanotubes (SWNT) with its interesting properties have opened up several fields in nanotechnology, these unique properties have made them useful in different kinds of applications, especially their excellent role as carriers of drugs. In this work, first principles calculations are performed to study Pyrido[1,2-a]benzimidazole (PBI) derivatives in aqueous phase using density functional theory (DFT). The structural properties, global parameters and reactivates of CF3 and OH derivatives have been studied using Dmol3 method. Based on results, interaction PBI derivatives with COOH-SWCNT (7, 7) are investigated and adsorption energies and quantum molecular descriptors are computed. Adsorption energies are found to be negative that negative values of the adsorption energies from thermodynamic consideration denote that the process is exothermic. Also, interaction between PBI derivatives and COOH-SWCNT (7, 7) is strong van der waals and adsorption could be chemical. Based on quantum computations, COOH-SWCNT (7, 7) can be used as carrier in the delivery of Pyrido benzimidazole derivative anticancer compounds

Adsorption Energy, Density Functional Theory, Functionalized- Single-Walled Carbon Nanotubes, Benzimidazole derrivatives.