Application of ab-initio molecular electronic structure calculations of radiolytic and hydrolytic stabilities of prospective extractants

Koubský, Tomáš; Kalvoda, L.

doi:10.1007/s10967-014-3600-5

Cited by 15 publications

(7 citation statements)

References 24 publications

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“…The structures of anthrancene, pyrene, perylene and coronene derivatives including tricarboxy-3, 4, 5, 6 and the organosilanes of tricarboxy-3, 4, 5, 6 were optimized with the DMol 3 (GGA/PBE) program package based on DFT (the numbers refer to the number of benzene rings in anthrancene, pyrene, perylene and coronene, respectively). 39,40 As seen in Fig. 2, tricarboxy-3, 4, 5, 6 represents the carbonization product of solely citric acid (a, c, e, g) while the organosilanes of tricarboxy-3, 4, 5, 6 act as the final CQDs after the amidation of CA and KH-792 (b, d, f, h).…”

Section: Dft Calculationsmentioning

confidence: 99%

“…Herein, we used four types of polycyclic aromatic hydrocarbon (PAH) molecules including anthrancene, pyrene, perylene and coronene derivatives to simulate the sp 2 parts of the carbogenic cores and surface groups with the DMol 3 module based on DFT. 39,62,63 These derivatives were chosen on account of their simple structures and partial fluorescence spectra overlaps with those of CQDs. 40,62 Fig.…”

Section: Dft Calculation and Pl Mechanismmentioning

confidence: 99%

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Photoluminescent carbon quantum dots as a directly film-forming phosphor towards white LEDs

et al. 2016

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Photoluminescent organosilane-functionalized carbon quantum dots (CQDs), 3.0-3.5 nm in diameter, were synthesized via a facile hydrothermal method using citric acid monohydrate as a precursor and N-(3-(trimethoxysilyl) propyl) ethylenediamine as a coordinating and passivation agent. The optical properties of the as-obtained CQDs were investigated in detail. The CQD aqueous solution emits bright blue-white light under ultraviolet (UV) illumination with a quantum yield of 57.3% and high red-green-blue (RGB) spectral composition of 60.1%, and in particular the CQDs exhibit excitation-independent photoluminescence. The CQDs have a narrow size distribution around 3.1 nm and good film-forming ability through simple heat-treatment. By virtue of these excellent optical characteristics and good film-forming ability, a white light-emitting device (LED) was fabricated by combining a UV-LED chip with a single CQD phosphor film, which exhibited cool white light with a CIE coordinate of (0.31, 0.36), a color rendering index of 84 and a correlated color temperature of 6282 K. In addition, the white LED exhibits good optical stability under various working currents and for different working time intervals. Moreover, the interaction between the carbogenic core and surface groups was discussed using the DMol(3) program based on density functional theory. This research suggests the great potential of CQDs for solid-state lighting systems and reveals the effect of the surface state on the photoluminescent mechanism of CQDs.

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Section: Dft Calculationsmentioning

confidence: 99%

Section: Dft Calculation and Pl Mechanismmentioning

confidence: 99%

Photoluminescent carbon quantum dots as a directly film-forming phosphor towards white LEDs

et al. 2016

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“…Directly related to the electrophilicity and nucleophilicity, their high values reflect the susceptibility for an electrophilic or nucleophilic attack. Several recent studies have proved the relevance of such analyses and successfully used to rationalize the regioselectivity [34,35,36,37]. An easy graphical view of the molecule regioselectivity is provided in Figure 7 by the representation of f(−) and f(+) Fukui functions projected onto the molecular electrostatic potential.…”

Section: Resultsmentioning

confidence: 99%

X-ray Single Crystal Structure, DFT Calculations and Biological Activity of 2-(3-Methyl-5-(pyridin-2’-yl)-1H-pyrazol-1-yl) Ethanol

et al. 2016

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A pyridylpyrazole bearing a hydroxyethyl substituent group has been synthesized by condensation of (Z)-4-hydroxy-4-(pyridin-2-yl)but-3-en-2-one with 2-hydroxyethylhydrazine. The compound was well characterized and its structure confirmed by single crystal X-ray diffraction. Density functional calculations have been performed using DFT method with 6-31G* basis set. The HOMO-LUMO energy gap, binding energies and electron deformation densities are calculated at the DFT (BLYP, PW91, PWC) level. The electrophilic f(´) and nucleophilic f(+) Fukui functions and also the electrophilic and nucleophilic Parr functions are well adapted to find the electrophile and nucleophile centers in the molecule. The title compound has been tested for its DPPH radical scavenging activity which is involved in aging processes, anti-inflammatory, anticancer and wound healing activity. Compound is also found with a significant antioxidant activity, probably due to the ability to donate a hydrogen atom to the DPPH radical.

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“…The above studies illustrate that the affinity and specificity of binding sites and the imprinted cavities are associated with the interactions between functional monomer and template . However, the computational design of TMMIPs has not been reported yet.…”

Section: Introductionmentioning

confidence: 94%

Recognition of 5‐fluorouracil by thermosensitive magnetic surface molecularly imprinted microspheres designed using a computational approach

Zhang

Chen

Zhang

et al. 2017

J of Applied Polymer Sci

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Thermosensitive magnetic surface molecularly imprinted polymer microspheres based on thermosensitive monomer n‐isopropylacrylamide (NIPAM) are applied for the recognition of 5‐fluorouracil (5‐FU). A computational analysis is used to predict the interaction sites between 5‐FU and NIPAM, the stoichiometry of the synthesis procedure, and the affinity of imprinted cavities toward 5‐FU. Due to hydrogen bond interactions, a stable complex configuration of 5‐FU and NIPAM shows a binding energy of −46.50 kJ/mol confirming the suitability of imprinting 5‐FU into thermosensitive polymer network. After optimization, the appropriate stoichiometry of 5‐FU to NIPAM is set to 1:4 during the preparation process. The simulated imprinted cavities show affinity toward 5‐FU, with a binding energy of −112.24 kJ/mol. A preliminary experimental evaluation for the drug recognition of thermosensitive magnetic surface molecularly imprinted polymer microspheres is made, obtaining an adsorption capacity of 21.72 mg/g at 25 °C. Pseudo‐second‐order kinetics well describes the adsorption process. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 45468.

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Application of ab-initio molecular electronic structure calculations of radiolytic and hydrolytic stabilities of prospective extractants

Cited by 15 publications

References 24 publications

Photoluminescent carbon quantum dots as a directly film-forming phosphor towards white LEDs

Photoluminescent carbon quantum dots as a directly film-forming phosphor towards white LEDs

X-ray Single Crystal Structure, DFT Calculations and Biological Activity of 2-(3-Methyl-5-(pyridin-2’-yl)-1H-pyrazol-1-yl) Ethanol

Recognition of 5‐fluorouracil by thermosensitive magnetic surface molecularly imprinted microspheres designed using a computational approach

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