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Title: Theoretical and experimental investigation of synthesize NiO nanoparticle and nanocomposite; Application of them for electrochemical drug analysis
Authors: Lalsanati, Afsaneh
Orientador: Karimi-Maleh, Hassan
Yoosefian, Mehdi
Mahani, Mohammad
Keywords: NiO nanoparticle; NiO/CNT nanocomposite; DFT method; Morphine; Diclofenac; Deroxidopa
Issue Date: Sep-2014
Abstract: In first section, we study synthesis of nanoparticle and nanocomposite NiO based compound at a carbon nanotubes as a substrate. Synthesis nanoparticle and nanocomposite were characterized using different methods such as XRD, TEM, SEM and EDAX. Results shows good synthesize of nanoparticle and nanocomposite in low size. Finally we used the NiO/CNTs nanocomposite at a carbon paste electrode in the presence of ionic liquids as a sensor for determination of Morphine, Diclofenac and NADH. Result shows that in the presence of nanostructure current density can be improved for drug analysis. Different thermodynamic and kinetic parameter was determined for drug at a surface of modified electrode. In secondary section, we report our findings on relative energies, geometric properties and the intramolecular hydrogen bond strength of 48 possible conformers of Droxidopa (DD) by means of the quantum chemistry method (DFT). These were carried out at the B3LYP/6-311++G** level of theory in all conformers of Droxidopa. Harmonic vibrational frequencies were estimated at the same level to account the zero point vibrational energy (ZPVE) correction. Hydrogen bond energies for all conformers of Droxidopa were obtained from the Espinosa method. Solvent effects are estimated by the polarizable continuum model (PCM) at the B3LYP/6-311++G** level of theory. The „„atoms in molecules‟‟ theory of Bader was used to analyze critical points and to study the nature of hydrogen bond in these molecules. Also Natural bond orbital (NBO) analysis was also performed for better understanding the nature of intramolecular interactions. Natural Bond Orbital analysis data, the electron density and laplacian properties as well as ν (O…H) and ɣ (O…H) have been used to evaluate the hydrogen bonding interactions. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) with frontier orbital gap are presented. In Continue were examined to the adsorption of nickel oxide on functionalized carbon nanotubes (5,5).
Rights: openAccess
Appears in Collections:UC - Dissertações de Mestrado

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