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 211
- Downloads 0
Computational Computation of the Efferene Structure on the Para phenylene diamine
In this study, the effect of fullerene electron mobility on the composition of paraphenylenediamine and stability was studied. Using quantum chemistry calculations, the first combination of paraffenylenediamine in a sing...
A theoretical study of dipole moments, energy levels and structural parameters in the Oxymetazoline drug as a nano carrier based on fullerene with changing substitution
Oxymetazoline is a decongestant. It works by constricting (shrinking) blood vessels (veins and arteries) in your body. The nasal formulation acts directly on the blood vessels in your nasal tissues. Constriction of the b...
The effect of Glutamine on conductivity and energetic properties in Graphene: A DFT studies
Using the Computational methods, the interaction effect of Glutamine Amino acid on Graphene was investigated. For this purpose, the Density Functional Theory) DFT (in the ground state of 6-31G was used, and the interact...
In-Situ Polymerization of UHMWPE Using Bi-Supported Ziegler-Natta Catalyst of MoS2 Oxide/MgCl2 (Ethoxide Type)/TiCl4/TiBA: Study of Thermo-Mechanical Properties of System
The use of UHMWPE has attracted the attention of many researchers and industries. The aim of the present work is to fabricate UHMWPE/MoS2-Oxide nano-composites using in-situ polymerization. For this purpose, modified mol...
Computational study of structures and electronic properties of the Catapres on nano structure of fullerene with calculations method
In this report, using computational methods of quantum mechanical the study of structural, electronic and orbitals properties of Catapres on nanostructured fullerenes using software Gaussian 98 is done. At the first...