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1.
Vyacheslav V. Sentyurin Oleg A. Levitskiy Tatiana V. Magdesieva 《Current Opinion in Electrochemistry》2020
This mini-review highlights key structural features that should be taken into account when creating ambipolar redox-active closed-shell metal-free molecules. This type of compound is strongly required for the fabrication of all-organic ‘poleless’ batteries and semiconductors. The suggested strategies aimed at stabilization of both oxidized (cationic) and reduced (anionic) redox-states are based on the comprehensive analysis of the most successful structures taken from the recent publications. 相似文献
2.
A nanomaterials-based novel molecular beacon has attracted growing attentions in fluorescent assays as many nanomaterials possess excellent quenching efficiency. In this work, a gold-based nanobeacon probe was established to detect organophosphorus pesticides for the first time. The constructed gold-based nanobeacon acted as a signal indicator and could display the decreasing of the intensity in the presence of targets, which competitively bound to single strand DNA. To achieve a high sensitive probe, some parameters including solution pH, temperature and reaction time were investigated and optimized. The gold-based nanobeacon probe assay was proved to be rapid and sensitive to achieve a detection limit of 0.035 μM for isocarbophos, 0.134 μM for profenofos, 0.384 μM for phorate and 2.35 μM for omethoate, respectively. The prepared nanobeacon effectively reduced the background and improved the detection sensitivity and selectivity. The probe is stable, easy to operate and does not need sophisticated instruments. These features makes the probe feasible for screening trace organophosphorus pesticides in real samples. 相似文献
3.
The behaviors of ferromagnetic transition metals of the first period: Fe, Co and Ni are examined within density functional theory calculations in two dimensional carbon extended networks using model structure LiC6. Around geometry optimized structures, the energy-volume equations of states considering non magnetic and spin polarized configurations established ferromagnetic ground states with magnetizations –reduced with respect to the metals’– of 2 μB for FeC6 and 1 μB for CoC6 while no magnetic solution could be identified for NiC6. In the D6h point group of the P6/mmm space group lm decomposition of the d states results with increasing energy into doublet state E1g with d(x2-y2) and d(xy); singlet state A1g d(z2) and doublet state E2g d(xz) and d(yz) lying on EF and responsible of the onset of magnetic moments. This was mirrored via molecular orbital approach with a construct of Fe embedded between two extended carbon networks thus validating the model structure proposed for TC6 compounds. The 100% polarization in one spin channel allows proposing potential uses in spintronics applications. 相似文献
4.
Teobald Kupka Małgorzata A. Broda Piotr P. Wieczorek 《Magnetic resonance in chemistry : MRC》2020,58(6):584-593
The biologically active alkaloid muscimol is present in fly agaric mushroom (Amanita muscaria), and its structure and action is related to human neurotransmitter γ-aminobutyric acid (GABA). The current study reports on determination of muscimol form present in water solution using multinuclear 1H and 13C nuclear magnetic resonance (NMR) experiments supported by density functional theory molecular modeling. The structures of three forms of free muscimol molecule both in the gas phase and in the presence of water solvent, modeled by polarized continuous model, and nuclear magnetic isotropic shieldings, the corresponding chemical shifts, and indirect spin–spin coupling constants were calculated. Several J-couplings observed in proton and carbon NMR spectra, not available before, are reported. The obtained experimental spectra, supported by theoretical calculations, favor the zwitterion form of muscimol in water. This structure differs from NH isomer, previously determined in dimethyl sulfoxide (DMSO) solution. In addition, positions of signals C3 and C5 are reversed in both solvents. 相似文献
5.
In this study, stoichiometric protonation constants of L-tyrosine, L-cysteine, L-tryptophane, L-lysine, and L-histidine, and
their methyl and ethyl esters in water and ethanol–water mixtures of 30, 50, and 70% ethanol (v/v), were determined potentiometrically
using a combined pH electrode system calibrated as the concentration of hydrogen ion. Titrations were performed at 25∘C and the ionic strength of the medium was maintained at 0.10 mol⋅L−1 using sodium chloride. Protonation constants were calculated by using the BEST computer program. The effect of solvent composition
on the protonation constants is discussed. The log10 K2 values of esters generally decreased with increasing ethanol content. However, the log10 K1 values of the esters of L-tyrosine, L-cysteine, and L-tryptophane were found to increase with increasing ethanol content
in contrast those of L-lysine and L-histidine esters. 相似文献
6.
S.-Y. Sheu D.-Y. Yang H.L. Selzle E.W. Schlag 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,20(3):557-563
Charge transport is one important example of signal transduction in a protein which is responsible for action at a distance,
and is a fundamental process in biochemical action. A model is presented in which electronic effects interact with motional
processes to combine into a bifunctional model. This model is investigated with new detailed molecular dynamics calculations
and successfully explains such action at a distance.
Received 1st February 2002 / Received in final form 26 May 2002 Published online 13 September 2002 相似文献
7.
对红外热像仪参数双黑体测量装置的工作原理进行了介绍。装置采用双黑体及反射型靶标为温差辐射源,可实现黑体温度温差准直辐射的定期校准和红外热像仪参数测量量值的溯源,也可实现红外热像仪参数的可控性,以及对它进行稳定的、可复现的精确测量。推导出利用红外热像仪参数双黑体测量装置测量信号传递函数SiTF数学模型,分析了红外热像仪参数测量装置的客观因素——仪器常数,针对仪器常数对SiTF测量的影响进行了试验。试验结果表明,仪器常数对红外热像仪SiTF参数测量精度影响较大,并同时影响时域与空域NETD及3D噪声的准确测量。 相似文献
8.
F. Iachello S. Oss 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,19(3):307-314
We present a brief review of algebraic techniques developed and applied in molecular spectroscopy in the last five years.
We also outline perspectives for new applications of the Lie algebraic method in the first decade of the new century.
Received 21 November 2001 相似文献
9.
The first enantiospecific synthesis of allopupukeanones has been accomplished starting from 6-methylcarvone. A biogenetically patterned rearrangement of a pupukeanane to allopupukeanane was employed as the key step. 相似文献
10.
The rotational spectra of the deuterium cyanide isotopic species DCN, D13CN, DC15N, and D13C15N were recorded in the vibrational ground and first excited bending state (v2=1) up to 2 THz. The R-branch transitions from J=3←2 to J=13←12 were measured with sub-Doppler resolution. These very high resolution (∼70 kHz) and precise (±3-10 kHz) saturation dip measurements allowed for resolving the underlying hyperfine structure due to the 14N nucleus in DCN and D13CN for transitions as high as J=10←9. Additional high JR-branch (J=25←24 to J=28←27) transitions around 2 THz and direct l-type (ΔJ=0, J=19 to J=25) transitions from 66 to 118 GHz were recorded in Doppler-limited resolution. For the ground state of D13C15N, the J=1←0 transition was measured for the first time. The transition frequency accuracies for the other deuterated species were significantly improved. These new experimental data, together with the available infrared rovibrational data and previously measured direct l-type transitions, were subjected to a global least squares analysis for each isotopomer. This yielded precise sets of molecular constants for the ground and first excited vibrational states, including the nuclear quadrupole and magnetic spin-rotation coupling constants of the 14N nucleus for DCN and D13CN. The hyperfine structure due to the D, 13C, and 15N nuclei have not been resolved, but led to a broadening of the observed saturation dips. 相似文献