Theoretical Characterization by Density Functional Theory (DFT) of Delphinidin 3-O-Sambubioside and Its Esters Obtained by Chemical Lipophilization
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چکیده
منابع مشابه
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 Functional Theory (DFT). Raising the number of nickel clusters atoms were indicated decreasing the average equilibrium (Ni-Ni) distance of atoms and also the binding energy of per atom...
متن کاملInvestigation of hydralazine drug adsorption on functionalized single-walled carbon nanotubes by density functional theory (DFT) method
Background: In recent years, advances in nanotechnology presents opportunities to overcome limitations in targeted drug delivery. Nano drug carriers have the ability to change the pharmacokinetics of drugs and can improve efficacy and reduce side effects. The objective of the present work is to study the interaction of Hydralazine with functionalized carbon nanotubes by performing density funct...
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Background & Aims: The overall goal of utilizing nanotubes in drug delivery is to treat a disease effectively with minimum side effects and control the drug release rate. With common methods of taking the medication, such as orally and intravenously, the drug is distributed throughout the body, and the whole body is affected by the drug, and adverse side effects occur. With the development of n...
متن کاملA hybrid density functional theory (DFT) and ab initio study of α-Acyloxycarboxamides Derived from Indane-1, 2, 3-trione
α-acyloxycarboxamides are synthesized from three component Passerini reaction between indane-1,2,3-trione, isocyanides, and thiophenecarboxylic acids in quantitative yields. The structures of the final products were confirmed by IR, 1H and 13C NMR spectroscopy, mass spectrometry, and elemental analysis. The B3LYP/HF calculations for computation of 1H an...
متن کاملTheoretical Study of stereoelectronic effects of Boron Nitride Nanotubes in interaction with 7-hydroxy phenothiyazine 3-one sulphure dye by electron density functional theory
In this study interaction of phenothiazine sulfur dye with (5, 5) armchair open-end boron nitride nanotubes (BNNTs) in interaction (with a length of 7 Å) was investigated. The impacts of the estereoelectronic effect associated with donor-acceptor electron delocalizations, dipole-dipole interactions and total steric exchange energies on the structural and electronic properties and reactivity of ...
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ژورنال
عنوان ژورنال: Molecules
سال: 2018
ISSN: 1420-3049
DOI: 10.3390/molecules23071587