In this research kinetics and mechanism of the atmospheric hydrogen abstraction of acenaphthylene initiated by hydroxyl radical has been investigated theoretically at the MN15L/aug-cc-pVTZ level of theory. The hydrogen abstraction from the four possible positions are ex More
In this research kinetics and mechanism of the atmospheric hydrogen abstraction of acenaphthylene initiated by hydroxyl radical has been investigated theoretically at the MN15L/aug-cc-pVTZ level of theory. The hydrogen abstraction from the four possible positions are exergonic and exothermic processes. The rate constants (with and without correction by quantum tunneling effects of Wigner and Eckart), activation energies, and activation themodynamic parameters indicated that hydrogen abstraction of acenaphthylene by hydroxyl radical from 4 pathways are kinetically controlled. The values of branching ratios exhibited that the products of hydrogen abstraction reactions from positions 2, 3, and 4 can be observed. . .
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In this research, the adsorption of levodopa on the surface of graphene and carbon Nanocone was evaluated by density functional theory. for this purpose, the structures of levodopa, graphene, carbon Nano cone and their complexes were optimized geometrically. The negativ More
In this research, the adsorption of levodopa on the surface of graphene and carbon Nanocone was evaluated by density functional theory. for this purpose, the structures of levodopa, graphene, carbon Nano cone and their complexes were optimized geometrically. The negative values of adsorption energy, adsorption enthalpy changes, Gibbs free energy changes and positive values of thermodynamic constants proved that the adsorption process of levodopa is spontaneously, exothermic, irreversible, and experimentally feasible. The values of adsorption enthalpy changes and specific heat capacity indicated graphene and carbon nanocone can be used in the construction of novel thermal sensors for detection of levodopa. The obtained results from frontier molecular orbital calculations showed the energy gap has reduced significantly after levodopa adsorption on the surface of both adsorbents. Therefore, graphene and carbon Nanocone can be utilized as an electroactive recognition element for fabrication of novel levodopa sensitive electrochemical sensors. The values of chemical hardness and dipole moment substantiate that the reactivity and solubility of levodopa has improved after adsorbing on the surface of graphene and carbon nanocone.
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In this research adsorption of formaldehyde on the external surface heterofullerene C58BN has been studied by means of density functional theory using the B3LYP/6-31G(d) level of theory. Total electronic energies have been corrected by addition of two gCP and D3 correct More
In this research adsorption of formaldehyde on the external surface heterofullerene C58BN has been studied by means of density functional theory using the B3LYP/6-31G(d) level of theory. Total electronic energies have been corrected by addition of two gCP and D3 correction terms. Adsorption of formaldehyde via the bonding of oxygen atom to boron and carbon atom to nitrogen leads to the delocalization of oxygen lone pairs to the empty orbital of boron atom, formation of a strong covalent bond and consequently stability of system. Topological parameters based on the AIM theory, density of state spectrums, and the maps of molecular electrostatic potentials indicated that the adsorption of formaldehyde on the studied positions are covalent in nature.
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The thermodynamic stability and the electronic structures of bilirubin isomers along the photoisomerization process have been studied using the density functional theory and time-dependent density functional theory in aqueous solvent medium. The stability of 4Z,15Z isom More
The thermodynamic stability and the electronic structures of bilirubin isomers along the photoisomerization process have been studied using the density functional theory and time-dependent density functional theory in aqueous solvent medium. The stability of 4Z,15Z isomer in comparison with other isomers is due to the presence of six intramolecular hydrogen bonds. The most stable bilirubin isomer has the lowest and the most unstable isomer has the highest electron–hole pair binding energy in the S1 excited state. The maximum absorption band for all studied isomers are related to the HOMO→LUMO and HOMO→LUMO+1 electron transfers due to the π→π* charge transfer while the weak peak of UV-Vis spectrum is related to the n→π* charge transfer. The main absorption wavelength in the bilirubin isomers around 400 nm for blue-purple light and its complementary color is yellow-orange.
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In this work, a molecular imprinted polymer as a novel selective sorbent for extraction ofmetronidazole from plasma sample was prepared. For selecting a more suitable monomer and polymerization solvent a methodology based on density functional theory calculations was de More
In this work, a molecular imprinted polymer as a novel selective sorbent for extraction ofmetronidazole from plasma sample was prepared. For selecting a more suitable monomer and polymerization solvent a methodology based on density functional theory calculations was developed. This computational design is based on the comparison of energies of the prepolymerization adducts between the template and different functional monomers. The effect of polymerization solvent was studied using of polarizable continuum model. First of all structures were drawn separately and complex using software Guassian view. The structures optimization was performed using DFT computations at B3LYP level with 6-311G(d) basis set. The outputs were investigated to determine interaction hydrogen using the mechanical quantum and natural bond orbital. The polymers were characterized by techniques such Fourier transform infrared spectroscopy and scanning electron microscopy. The removal mechanism drugs was evaluated by using Langmuir and Freundlich isotherin. This MIP was used as a selective sorbent in coupled with high performance liquid chromatography for rapid screening of metronidazol.
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