TY - JOUR ID - 51468 TI - DFT Study of N-hydroxyurea Adsorption Behavior onto Pristine and Iron-doped Single-walled Carbon Nanotube JO - Physical Chemistry Research JA - PCR LA - en SN - 2322-5521 AU - Hesabi, Maryam AU - Behjatmanesh-Ardakani*, Reza AD - Department of chemistry, Payame Noor University, PO BOX 19395-3697, Tehran, Iran AD - Department of Chemistry, Payame Noor University, P. O. Box: 19395-3697 Tehran, Iran Y1 - 2018 PY - 2018 VL - 6 IS - 1 SP - 115 EP - 132 KW - Density functional theory KW - Fe-doped nanotube KW - Anti-cancer drug KW - Non-covalent interaction DO - 10.22036/pcr.2017.96386.1411 N2 - The interactions between N-hydroxyurea (NHU) as anticancer drug and SWCNTs (pure and Fe-doped) were investigated with density functional theory. In this study, large long-range corrected CAM-B3LYP and B3LYP were employed to investigate the stability of the different NHU-CNT and NHU/Fe-CNT complexes in the gas phase and solution (water). The presence of an iron atom would create suitable space on the nanotube surface for the adsorption between drug and nanotubes. The results revealed that the adsorption of drugs on the outer surface of both nanotubes was energetically favorable and the reactivity of Fe doped complexes increased compared to pristine nanotubes. Results indicated that adsorption is dependent on the sites of the drug. NBO, QTAIM and NCI-RDG analyses were applied for further understanding of the adsorption process. The data suggested that the doping of iron atom increases adsorption ability UR - https://www.physchemres.org/article_51468.html L1 - https://www.physchemres.org/article_51468_63e7218a4d266954343259a27ba70954.pdf ER -