Tahereh Sadat Nasiri Moghaddam - Department of Chemistry, Faculty of Science, Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch, Islamic Azad University, Tehran, Iran
Farrokh Roya Nikmaram - Department of Chemistry, Faculty of Science, Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch, Islamic Azad University, Tehran, Iran
Roya Ahmadi - 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.

BP Nano cone, CSi Nano cone, 5-Fluorouracil, Nano Carrier, Solvent, DFT