Ab Initio study on nano carrier (RS)-2-(1,2,3,4- tetrahydronaphthalen -1-yl)-4,5-dihydro-1H-imidazol drug about Substituted effect in energy levels, dipole moment and structural parameters
Journal Title: International Journal of new Chemistry - Year 2016, Vol 3, Issue 3
Abstract
Tetryzoline(TH) is an adrenergic agent (vasoconstrictors) and derived from imidazoline. This compound is closely related to naphazoline hydrochloride in its pharmacological action. Nanotechnology has been used to provide advanced biomedical research tools in drug delivery. The fullerene family especially C60 derivatives have appealing photo-, electro-chemical and physical properties for biomedical applications. In this report, at the first Tetryzoline drug located on fullerene and halogen derivatives (in carbon position 69) [C60- Tetryzoline – C69-X] (X=F, Cl, Br) were optimized. Then the calculation of natural bond orbital was performed with the NBO technique. All calculations using Hartree- Fock the 6-31G * basis set using Gaussian 98 software and in gas phase has been done. The results showed that the energy levels of molecular orbitals (HOMO & LUMO) in the R-F have the lowest value. C69-F is shortest bond and most Strength. Comparison of the dipole moment of compounds shows this trend: R-F> R-Cl> R-Br.
Authors and Affiliations
Shohreh Nikandish
Keywords
Related Articles
- EP ID EP46165
- DOI -
- Views 270
- Downloads 0
Theoretical study of chemical properties of Fulleromethyldopa and derivatives
In recent years, many studies have been done on structure of fullerene derivatives as medicine nano-carrier compounds. In this work mechanical quantum calculations in theory level of B3lyp/6-31g* and HF/6-31G in the ga...
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
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 interac...
Thermodynamic study of derivatives of PVC monomer with nanoparticles of fullerene, nanotube and nano cones at room temperature, using DFT method
In this study, the thermodynamic properties of polyvinyl chloride monomer derivatives, PVC with nanoparticles of fullerene, nanotubes and nano cones at room temperature, were studied by DFT method. For this purpose, the...
The Energetic, Check of Derived Boron Nitride Nano- cage with (HMX) in Different Conditions of Temperature by Density Functional Theory Method
In this study the synthesis of the derivative of boron nitride nano- cages with energetic material (HMX) in different conditions of temperature, density functional theory methods were studied. For this purpose, the mater...
Computational Investigation of Carbonyl Positioning Mechanism in Mn (CO) 5CH2F Complex by Functional Density Theory
In this study, quantum computation was performed by density functional theory (DFT) on carbon monoxide placement in the Mn (CO) 5CH2F complex. First, all geometric optimization structures and then CO depositional mechani...