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101.
102.
A. Lashgari S. Ghammamy R. Ramirez-Tagle G. Salgado-Moran 《Journal of Structural Chemistry》2015,56(8):1505-1513
Two new compounds of fluorine: (C2H5)4N[I2F] and (C2H5)4N[Br2F], have been easily synthesized in a nearly quantitative by a direct reaction of (C2H5)4NF, I2 and Br2. The products were isolated and characterized by elemental analysis and spectroscopic methods such as: Fourier transform infrared spectroscopy (FTIR) and ultraviolet-visible spectroscopy (UV-Vis). These compounds have been studied computationally with the Scalar ZORA relativistic level of theory using the ADF program package. The molecular parameters, and vibrational spectra were calculated. The excitation energies were found by timedependent perturbation density functional theory (TD-DFT). Molecule optimization, frequencies and excitation energies were calculated with standard Slatertype-orbital (STO) basis sets with triple-zeta quality double plus polarization functions (TZ2P) for all atoms. The FTIR, UV-Vis spectra and assignment of principal transitions and total density of state (TDOS) were extracted using the GaussSum 2.2 program. The comparison between experimental and calculated values showes that the experimental results correlate well with the predicted data. 相似文献
103.
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
104.
Journal of Experimental and Theoretical Physics - We suggest that the principle of holographic duality be extended beyond conformal invariance and AdS isometry. Such an extension is based on a... 相似文献
105.
Reactions of Aryl Benzoates with Potassium Aryloxides: Solvent Effects on Reaction Pathway and Kinetics
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Irina A. Khalfina 《国际化学动力学杂志》2015,47(5):302-314
Temperature dependences of the relative reactivity of potassium aryloxides XC6H4O?K+ toward 2,4‐dinitrophenyl benzoate in 50 mol% dimethylformamide (DMF)–50 mol% H2O mixture have been studied using the competitive reactions technique. Correlation analyses of the relative rate constants kX/kH and differences in the activation parameters (ΔΔН≠ and ΔΔS≠) of the competitive reactions have revealed the existence of two isokinetic series of the reactions of 2,4‐dinitrophenyl benzoate with potassium aryloxides with electron‐donating substituent (EDS) and electron‐withdrawing substituent (EWS), respectively. We have investigated the effect of the substituent X on the activation parameters for each isokinetic series and concluded that the mechanism of the reactions of 2,4‐dinitrophenyl benzoate with potassium aryloxides XC6H4O?K+ in 50 mol% DMF–50 mol% H2O mixture is the same as in DMF. Analysis of the obtained data with using the method of two‐dimensional reaction coordinate diagram leads to the conclusion that the variation of the solvent from DMF to 50 mol% DMF–50 mol% H2O mixture affects the reaction pathway. The rate constant kX for the reaction of 3‐nitrophenyl benzoate with potassium 4‐methoxyphenoxide and the relative rate constants kX/kH for the reaction of 3‐nitrophenyl benzoate with potassium aryloxides XC6H4O?K+ with EDS were measured in 50 mol% DMF–50 mol% H2O mixtures at 25°C, and it has been shown that the addition of water to DMF does not change the mechanism but slows down these reactions. 相似文献
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Vsevolod Khikhlovskyi Albert J. J. M. van Breemen Jasper J. Michels René A. J. Janssen Gerwin H. Gelinck Martijn Kemerink 《Journal of Polymer Science.Polymer Physics》2015,53(17):1231-1237
In many organic electronic devices functionality is achieved by blending two or more materials, typically polymers or molecules, with distinctly different optical or electrical properties in a single film. The local scale morphology of such blends is vital for the device performance. Here, a simple approach to study the full 3D morphology of phase‐separated blends, taking advantage of the possibility to selectively dissolve the different components is introduced. This method is applied in combination with AFM to investigate a blend of a semiconducting and ferroelectric polymer typically used as active layer in organic ferroelectric resistive switches. It is found that the blend consists of a ferroelectric matrix with three types of embedded semiconductor domains and a thin wetting layer at the bottom electrode. Statistical analysis of the obtained images excludes the presence of a fourth type of domains. The criteria for the applicability of the presented technique are discussed. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015 , 53, 1231–1237 相似文献
108.
Physics of Atomic Nuclei - We have studied the mechanisms influencing production of cumulative pions and protons in the fragmentation of the incident deuterons into cumulative pions and protons... 相似文献
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