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
Journal Title: International Journal of new Chemistry - Year 2017, Vol 4, Issue 3
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
Authors and Affiliations
Tahereh sadat Nasiri Moghaddam; Farrokh Roya Nikmaram; Roya Ahmadi
Keywords
Related Articles
- EP ID EP46188
- DOI -
- Views 252
- Downloads 0
Comparison of doped combination zirconium-tungsten, zirconium- molybdenum and molybdenum-tungsten on single-wall vanadium oxide nanotube in hydrogen gas adsorption
In this study, doped vanadium oxide nanotubes were evaluated using different software to study the absorption of hydrogen gas. Vanadium oxide nanotubes are one of the options for absorption and storage hydrogen gas. In t...
Investigation of Nickle nanoclusters properties by density functional theory
Clusters play important role for understanding and transferring microscopic to macroscopic properties.Geometric and electron properties of Small nickel clusters up to the tetramer has been investigated by Density Functio...
The Synthesis of 2, 6 diamino- 3, 5-dinitropyridine from Direct Nitration Reaction of 2, 6 diamino pyridine in Different Temperature Conditions by Density Functional Theory
In this article, synthesis of the explosive 2, 6 (diamino) 3, 5 dinitro pyridine (ANPY) of the direct nitration reaction of 2, 6 diamino pyridine in different conditions of temperature, with density functional theory met...
Computational Study of the Mass, volume and Surface Effects on the Energetic Properties of RDX derivatives with Different Fullerenes (C20, C24 and C60)
In this study derivatives of energetic matter RDX with Fullerenes has different carbon in different temperature conditions, by Using density functional theory Were studied. For this purpose, at the first, the materials w...
Investigation of Fullerene effect on reactivity of 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid with NMR parameters
In this research at the first 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid drug and its fullerene derivative were optimized. NMR calculations for the complexes were carried out at the B3LYP/6-31G*quantum chem...