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11.
We propose and test a pair potential that is accurate at all relevant distances and simple enough for use in large-scale computer simulations. A combination of the Rydberg potential from spectroscopy and the London inverse-sixth-power energy, the proposed form fits spectroscopically determined potentials better than the Morse, Varnshi, and Hulburt-Hirschfelder potentials and much better than the Lennard-Jones and harmonic potentials. At long distances, it goes smoothly to the London force appropriate for gases and preserves van der Waals's "continuity of the gas and liquid states," which is routinely violated by coefficients assigned to the Lennard-Jones 6-12 form. 相似文献
12.
When the Hammett-Taft equation log (k/ko)=ρq · σ is applied to the solvolysis of the 3-substituted propyl bromides 6a-6i in ethanol/water 4:1 (v/v) log k correlates linearly with σ except in cases where R exerts an anchimeric effect. The reaction constant ρq for 6 is ? 0.12 and is typical for a nucleophilic solvent-assisted ks process at a primary C-atom. The tertiary halides 1 and 3 , however, which react with little or no nucleophilic solvent assistance, i.e. by kc processes, lead to larger ρq values of ?0.71 and ?1.14, respectively. The reaction constant pq is therefore a sensitive gauge for charge development in the transition state for solvolysis of saturated compounds. 相似文献
13.
An improvement of the signal-to-noise ratio in atomic absorption spectroscopy may be obtained by each of the following three methods of signal averaging: increase of the time constant digital signal averaging true integration of the signal The most adequate of these methods appears to be true integration. Two examples are presented to demonstrate the improved signal-to-noise ratio due to the application of this method: trace analysis of mercury in water by means of flameless AAS. The detection limit appears to be 0.2 ng which corresponds to a concentration of 2 · 10?13 g/ml. trace analysis of copper in human urine by means of flame AAS: 1,3 · 10?8 g/ml copper could be detected without any solvent extraction process. 相似文献
14.
The solvolysis rates and products of the tertiary 2-methyl-2-exo- and -2-endo-norbornyl 2,4-dinitrophenyl ethers 1 and 2 , (X = 2,4-(NO2)22C6H3O) have been determined. The different sensitivities of the rates of these ethers to the inductive effect of substituents at C(6) indicate that graded bridging of C(2) by C(6) occurs in the ionization of the exo-ethers 1 , not, however, in the ionization of the endo-ethers 2. In both cases hydrolysis leads to 2-methyl-2-exo-norbornanols only. Consequently, substitution takes place with retention at C(2) in the exo-series 1 and with inversion at C(2) in the endo-series 2. It is concluded that stereoelectronic and polar effects, rather than steric bulk effects, determine the high exo/endo rate ratios of the parent norbornyl derivatives 1a and 2a . 相似文献
15.
B. M. K. Nefkens S. D. Adrian D. B. Barlow P. DiBernardo A. D. Eichon R. S. Kessler J. N. Labrenz C. Pillai J. W. Price J. A. Wightman W. J. Briscoe L. H. Kramer M. F. Taragin D. F. Ottewell 《Few-Body Systems》1992,12(2-4):133-140
First results on –
d are reported. The measurements were made using 8 specially designed neutron counters, which were carefully calibratedin situ. The differential cross sections atT
=142, 180, 217, and 254 MeV were obtained at four angles between 0° and 90°, they are compared to +
d pp data measured at the same energies and angles with the same setup. At every beam energy, the shape of the angular distributions of –
d nn and +
d pp is the same to ±2%. The absolute cross sections differ by 1 to 10%. The error in this comparison is ±4% implying a small violation of charge symmetry.Dedicated to Prof. I. laus on the occasion of his 60th birthdayDeceased 相似文献
16.
17.
Laura E. Muresan Adrian I. Cadis Ioana Perhaita Emil Indrea 《Central European Journal of Chemistry》2014,12(10):1023-1031
Yttrium silicate doped with cerium (Y2SiO5:Ce) was obtained from Y-Ce-Si based precursors prepared by the simultaneous addition of reagents (SimAdd) technique. The synthesis of the precursors was done in well controlled conditions using ammonium oxalate, ammonium carbonate or urea as precipitating agents. Results regarding the influence of precipitating agents on the morpho structural and photoluminescent characteristics of Y2SiO5:Ce are reported. The TG analysis in correlation with EGA, FT-IR and XRD investigations reveals the formation of oxalate, hydroxy-carbonate or hydroxy-nitrate based compounds, the same as the conversion of the precursors to well crystallized yttrium silicate. XRD patterns show that the precursors are amorphous except for the sample prepared with ammonium oxalate. Depending on the precipitation conditions, the phosphors phase composition varies from single phase (X2-Y2SiO5) to a mixture of phases (X2-Y2SiO5, X1-Y2SiO5, Y2O3). Under UV excitation, phosphors exhibit the specific blue emission of cerium with an intensity that varies from 175.8% (urea) to 96.0% (ammonium carbonate) and to 78.5% (ammonium oxalate). The emission intensity depends on the phase purity and order degree of the phosphors. PACS Classification codes:78.55 Hx, 81.20Fw 相似文献
18.
Anna Onopiuk Klaudia Koodziejczak Monika Marcinkowska-Lesiak Iwona Wojtasik-Kalinowska Arkadiusz Szpicer Adrian Stelmasiak Andrzej Poltorak 《Molecules (Basel, Switzerland)》2022,27(1)
Marinating is one of the most common methods of pre-processing meat. Appropriate selection of marinade ingredients can influence the physicochemical properties of the meat and can reduce the level of polycyclic aromatic hydrocarbons (PAHs) in the final product. The effects of the inclusion of natural plant extracts such as bay leaf (BL), black pepper (BP), turmeric (TU), jalapeno pepper (JP) and tamarind paste (TA) in marinades on the physicochemical properties of grilled pork neck were studied. The addition of spice extracts to marinades increased the proportion of colour components L* and b*. The use of TU, TA, JP, MX and C marinades lowered the hardness and pH of the meat. The highest phenolic compound levels were observed in the case of the mixture of all extracts (MX) and JP marinades, and the highest total antioxidant capacity was exhibited by the BL and MX marinades. The highest PAH content was recorded in the CON marinade (Σ12PAH 98.48 ± 0.81 µg/kg) and the lowest in the JP marinade (4.76 ± 0.08 µg/kg), which had the strongest, statistically significant reducing effect (95% reduction) on PAH levels. Analysis of correlation coefficients showed a relationship between the total antioxidant capacity of the marinades and the PAH content in grilled pork. 相似文献
19.
Gniewomir Latacz Kinga Saat Anna Furgaa-Wojas Adrian Martyniak Agnieszka Olejarz-Maciej Ewelina Honkisz-Orzechowska Ewa Szymaska 《Molecules (Basel, Switzerland)》2022,27(3)
Trying to meet the multitarget-directed ligands strategy, a series of previously described aryl-substituted phenylalanine derivatives, reported as competitive antagonists of α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) receptors, were screened in vitro for their free-radical scavenging and antioxidant capacity in two different assays: ferric reducing antioxidant power (FRAP) and oxygen radical absorbance capacity fluorescent (ORAC-FL) assays. The most active antioxidants 1 and 8 were further examined to evaluate their neuroprotective properties in vitro. In this study, compound 1 showed a significant neuroprotective effect against the neurotoxin 6-hydroxydopamine in neuroblastoma SH-SY5Y and IMR-32 cell lines. Both compounds also showed prevention from high levels of reactive oxygen species (ROS) in SH-SY5Y cells. Furthermore, the desired monoamine oxidase B (MAO-B) inhibition effect (IC50 = 278 ± 29 nM) for 1 was determined. No toxic effects up to 100 µM of 1 and 8 against neuroblastoma cells were observed. Furthermore, in vivo studies showed that compound 1 demonstrated significant anticonvulsant potential in 6-Hz test, but in neuropathic pain models its antiallodynic and antihyperalgesic properties were not observed. Concluding, the compound 1 seems to be of higher importance as a new phenylalanine-based lead candidate due to its confirmed promise in in vitro and in vivo anticonvulsant activity. 相似文献
20.
Raluca Pele Gabriel Marc Anca Stana Ioana Ionu Cristina Nastas Brîndua Tiperciuc Ilioara Oniga Adrian Pîrnu Laurian Vlase Ovidiu Oniga 《Molecules (Basel, Switzerland)》2022,27(8)
Considering the important damage caused by the reactive oxygen (ROS) and nitrogen (RNS) species in the human organism, the need for new therapeutic agents, with superior efficacy to the known natural and synthetic antioxidants, is crucial. Quinazolin-4-ones are known for their wide range of biological activities, and phenolic compounds display an important antioxidant effect. Linking the two active pharmacophores may lead to an increase of the antioxidant activity. Therefore, we synthesized four series of new hybrid molecules bearing the quinazolin-4-one and phenol scaffolds. Their antioxidant potential was evaluated in vitro, considering different possible mechanisms of action: hydrogen atom transfer, ability to donate electrons and metal ions chelation. Theoretical quantum and thermodynamical calculations were also performed. Some compounds, especially the ortho diphenolic ones, exerted a stronger antioxidant effect than ascorbic acid and Trolox. 相似文献