TY - JOUR ID - 28504 TI - 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 JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Nasiri Moghaddam, Tahereh sadat AU - Nikmaram, Farrokh Roya AU - Ahmadi, Roya AD - Department of Chemistry, Faculty of Science, Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch, Islamic Azad University, Tehran, Iran Y1 - 2017 PY - 2017 VL - 4 IS - 3 SP - 72 EP - 77 KW - BP Nano cone KW - CSi Nano cone KW - 5-Fluorouracil KW - Nano Carrier KW - Solvent KW - DFT DO - 10.22034/ijnc.2017.28504 N2 - 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 UR - https://www.ijnc.ir/article_28504.html L1 - https://www.ijnc.ir/article_28504_9428626a7af5b6fec66c6b799449ca26.pdf ER -