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1.
Dr. Kifah S. M. Salih 《ChemistryOpen》2022,11(2):e202100237
A new series of azomethine-functionalized compounds was synthesized from the condensation of 2-hydroxy-1,3-propanediamine and 2-thienylcarboxaldehydes in the presence of a drying agent. The derivatives were spectroscopically characterized by NMR, LC-MS, UV/Vis, IR and elemental analysis. Variable temperature 1H-NMR (−60 to +60 °C) was performed to investigate the effect of solvent polarity; the capability of solvent to form H-bond was found to dramatically influencing the tautomerization process of the desired structures. The calculated thermochemical parameters (ΔH298, ΔG298 and ΔS298) at DFT and MP2 levels of theory explained that 3 b exists in equilibrium with two tautomers. The basis of the electronic absorptions was pursued through Time-Dependent Density-Functional Theory (TD-DFT). Analysis of the structural surfaces was inspected and the molecular electrostatic potential (MEP) demonstrated that the three functionalized compounds were relatively analogous in the electronic distributions. Furthermore, the electrophilic and nucleophilic centers lying on the molecular surfaces were probably playing a key-role in stabilizing the compounds through the nonclassical C−H⋅⋅⋅π interactions and hydrogen bonding. The impact of solvent polarity on absorption spectra were investigated via solvatochromic shifts. For instance, compound 3 c displayed a gradual shift of the maximum absorption to the red area when the solvent polarity was increased, recording a 21 nm of bathochromic shift. In contrast, no significant solvent-effect on 3 a and 3 b was observed. The solvation relation was pursued between Gutmann's donicity numbers the experimental λmax; exhibited almost positive linear performance with a minor oscillation, that ascribe to the possible weak interface between the molecules of solute and designated solvents. The bandgap energy of all products were assessed experimentally using optical absorption spectra following Tauc approach, giving −4.050 ( 3 a ), −3.900 ( 3 b ) and −3.210 ( 3 c ) eV. However, the ΔE were computationally figured out from TD-DFT simulation to be −4.258 ( 3 a ), −4.022 ( 3 b ) and −3.390 ( 3 c ) eV. 相似文献
2.
Physics of the Solid State - Using the X-ray diffraction and electron microscopy methods, the structure and the elemental and phase compositions of hypereutectic alloy Al86Ni2Co6Gd6 (hereinafter,... 相似文献
3.
Physics of the Solid State - The phase transitions in the two-dimensional diluted Potts model with the number of spin states q = 3 are studied by computer simulation method. The systems... 相似文献
4.
Temerdashev Z. A. Musorina T. N. Ovsepyan S. K. Korpakova I. G. 《Journal of Analytical Chemistry》2022,77(5):595-603
Journal of Analytical Chemistry - The work is dedicated to the determination of polyaromatic hydrocarbons (PAHs) in soils and bottom sediments by gas chromatography–mass spectrometry using... 相似文献
5.
Sørbye Sigrunn H. Nicolau Pedro G. Rue Håvard 《Statistical Inference for Stochastic Processes》2022,25(3):577-598
Statistical Inference for Stochastic Processes - The class of autoregressive (AR) processes is extensively used to model temporal dependence in observed time series. Such models are easily... 相似文献
6.
Journal of Applied Spectroscopy - IR reflectance spectroscopy at 50–450 cm–1 was used to study homogeneous monocrystals of (FeIn2S3)x?(In2S3)1–x grown by the method of... 相似文献
7.
Crystallography Reports - A geometrical and topological analysis has been performed, and self-assembly of the crystal structures of intermetallic compounds CsnMk (М = Na, K, Rb, Pt, Au, Hg,... 相似文献
8.
JETP Letters - We present results of numerical investigations of high-order wave mixing/harmonic generation (HWM/HHG) with many-body interaction processes derived by a strong two-frequency circular... 相似文献
9.
Automotive proton exchange membrane fuel cell stacks need to meet manufacturer specified rated beginning-of-life (BOL) performance before being assembled into vehicles and shipped off to customers. The process of “breaking-in” of a freshly assembled stack is often referred to as “conditioning.” It has become an intensely researched area especially in automotive companies, where imminent commercialization of fuel cell electric vehicles (FCEVs) demands a short, energy- and cost-efficient, and practical conditioning protocol. Significant advances in reducing the conditioning time from 1 to 2 days to as low as 4h or less, in some cases without the use of additional inert gases such as nitrogen, and with minimal use of hydrogen, and specialized test stations will be discussed. 相似文献
10.
Radiophysics and Quantum Electronics - Wind-related weather hazards remain difficult to recognize targets for weather radars. Methods that use estimates of the width of the reflected-signal... 相似文献