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Document Type : Research Paper


Department of Chemistry, Faculty of Science, Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch, Islamic Azad University, Tehran, Iran


In this work, the electronic properties of BP and CSi Nano cones have been investigated by self-consistent reaction field (SCRF) method in water solvent at B3PW91/6-31G (d,p) level of DFT theory for study of  for interactions of 5-Fluorouracil Anticancer Drug with theses Nano cones. The percent of change of energy gap (%ΔEg) shows that the complex formation of 5-Fluorouracil with BP nano cone is more suitable


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