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

The calculations of the electronic and structural properties for interactions of 5-Fluorouracil with Carbon Nano cone, BP Nano cone and CSi Nano cone as Nano Carriers have been conducted by self-consistent reaction field (SCRF) method in water solvent at B3PW91/6-31G(d,p) level of DFT theory. We are finding the BP nano cone is more sensitive for complex formation with 5-Fluorouracil drug. The result of calculations reveals that the 5-Fluorouracil molecule has stronger actions with BP nano cone.

Carbon Nano cone , BP Nano cone, CSi Nano cone, 5-Fluorouracil, DFT