Title of article :
Density Functional Theory Study of the Behavior of Carbon Nano cone, BP Nano cone and CSi Nano cone as Nano Carriers for 5-Fluorouracil Anticancer Drug in Water
Author/Authors :
Nasiri Moghaddam ، Tahereh sadat - Islamic Azad University,Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch , Nikmaram ، Farrokh Roya - Islamic Azad University,Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch , Ahmadi ، Roya - Islamic Azad University,Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch
Abstract :
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.
Keywords :
BP Nano cone , CSi Nano cone , 5Fluorouracil , Nano Carrier , Solvent , DFT
Journal title :
International Journal of new Chemistry
Journal title :
International Journal of new Chemistry
