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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.
Dr. Behdad Aghelnejad Prof. Geoffrey Bodenhausen Dr. Philippe Pelupessy 《Chemphyschem》2022,23(3):e202100786
Diffusion processes can be followed directly by recording one-dimensional images of a selected slice at variable intervals after selective inversion of the magnetization. The resulting diffusion coefficients of H2O and DMSO are consistent with earlier studies at different temperatures, obtained by monitoring the attenuation of NMR signals as a function of the gradient amplitude in gradient echo sequences. 相似文献
3.
Megha Sen Chowdhury Dr. Selcuk Gumus Dr. Sanchari Dasgupta Dr. Ishani Majumder Dr. Abir Bhattacharya Dr. Debasis Das Dr. Jayanta Mukhopadhyay Dr. Debosreeta Bose Dr. Saumya Dasgupta Dr. Yuksel Akinay Dr. Madhumita Mukhopadhyay 《ChemistryOpen》2022,11(6):e202200033
We report, for the first time, a detailed crystallographic study of the supramolecular arrangement for a set of zinc(II) Schiff base complexes containing the ligand 2,6-bis((E)-((2-(dimethylamino)ethyl)imino)methyl)-4-R-phenol], where R=methyl/tert-butyl/chloro. The supramolecular study acts as a pre-screening tool for selecting the compartmental ligand R of the Schiff base for effective binding with a targeted protein, bovine serum albumin (BSA). The most stable hexagonal arrangement of the complex [Zn − Me] (R=Me) stabilises the ligand with the highest FMO energy gap (ΔE=4.22 eV) and lowest number of conformations during binding with BSA. In contrast, formation of unstable 3D columnar vertebra for [Zn − Cl] (R=Cl) tend to activate the system with lowest FMO gap (3.75 eV) with highest spontaneity factor in molecular docking. Molecular docking analyses reported in terms of 2D LigPlot+ identified site A, a cleft of domains IB, IIIA and IIIB, as the most probable protein binding site of BSA. Arg144, Glu424, Ser428, Ile455 and Lys114 form the most probable interactions irrespective of the type of compartmental ligands R of the Schiff base whereas Arg185, Glu519, His145, Ile522 act as the differentiating residues with ΔG=−7.3 kcal mol−1. 相似文献
4.
Dr. Qing Xu Dr. Shanshan Tao Dr. Qiuhong Jiang Prof. Donglin Jiang 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(11):4587-4593
A strategy based on covalent organic frameworks for ultrafast ion transport involves designing an ionic interface to mediate ion motion. Electrolyte chains were integrated onto the walls of one-dimensional channels to construct ionic frameworks via pore surface engineering, so that the ionic interface can be systematically tuned at the desired composition and density. This strategy enables a quantitative correlation between interface and ion transport and unveils a full picture of managing ionic interface to achieve high-rate ion transport. Moreover, the effect of interfaces was scaled on ion transport; ion mobility is increased in an exponential mode with the ionic interface. This strategy not only sets a benchmark system but also offers a general guidance for designing ionic interface that is key to systems for energy conversion and storage. 相似文献
5.
Dr. Zhe Zhang Dr. Xiaofeng Fang Dr. Zhihe Liu Dr. Haichao Liu Dr. Dandan Chen Prof. Shuqing He Prof. Jie Zheng Prof. Bing Yang Prof. Weiping Qin Prof. Xuanjun Zhang Prof. Changfeng Wu 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(9):3720-3727
Fluorescence probes in the NIR-IIa region show drastically improved imaging owing to the reduced photon scattering and autofluorescence in biological tissues. Now, NIR-IIa polymer dots (Pdots) are developed with a dual fluorescence enhancement mechanism. First, the aggregation induced emission of phenothiazine was used to reduce the nonradiative decay pathways of the polymers in condensed states. Second, fluorescence quenching was minimized by different levels of steric hindrance to further boost the fluorescence. The resulting Pdots displayed a fluorescence QY of ca. 1.7 % in aqueous solution, suggesting an enhancement of ca. 21 times in comparison with the original polymer in tetrahydrofuran (THF) solution. Small-animal imaging by using the NIR-IIa Pdots exhibited a remarkable improvement in penetration depth and signal to background ratio, as confirmed by through-skull and through-scalp fluorescent imaging of the cerebral vasculature of live mice. 相似文献
6.
Dr. Ran Du Dr. Jan-Ole Joswig Dr. René Hübner Lin Zhou Dr. Wei Wei Prof. Yue Hu Prof. Dr. Alexander Eychmüller 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(21):8370-8377
Noble-metal aerogels (NMAs) have drawn increasing attention because of their self-supported conductive networks, high surface areas, and numerous optically/catalytically active sites, enabling their impressive performance in diverse fields. However, the fabrication methods suffer from tedious procedures, long preparation times, unavoidable impurities, and uncontrolled multiscale structures, discouraging their developments. By utilizing the self-healing properties of noble-metal aggregates, the freezing-promoted salting-out behavior, and the ice-templating effect, a freeze–thaw method is crafted that is capable of preparing various hierarchically structured noble-metal gels within one day without extra additives. In light of their cleanliness, the multi-scale structures, and combined catalytic/optical properties, the electrocatalytic and photoelectrocatalytic performance of NMAs are demonstrated, which surpasses that of commercial noble-metal catalysts. 相似文献
7.
Richiro Ushimaru Zhang Chen Houyuan Zhao Po-hsun Fan Prof. Dr. Hung-wen Liu 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(9):3586-3590
Albomycin δ2 is a sulfur-containing sideromycin natural product that shows potent antibacterial activity against clinically important pathogens. The l -serine-thioheptose dipeptide partial structure, known as SB-217452, has been found to be the active seryl-tRNA synthetase inhibitor component of albomycin δ2. Herein, it is demonstrated that AbmF catalyzes condensation between the 6′-amino-4′-thionucleoside with the d -ribo configuration and seryl-adenylate supplied by the serine adenylation activity of AbmK. Formation of the dipeptide is followed by C3′-epimerization to produce SB-217452 with the d -xylo configuration, which is catalyzed by the radical S-adenosyl-l -methionine enzyme AbmJ. Gene deletion suggests that AbmC is involved in peptide assembly linking SB-217452 with the siderophore moiety. This study establishes how the albomycin biosynthetic machinery generates its antimicrobial component SB-217452. 相似文献
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10.
Ein elektronenreiches cyclisches (Alkyl)(amino)carben auf Au(111)-, Ag(111)- und Cu(111)-Oberflächen
Anne Bakker Dr. Matthias Freitag Elena Kolodzeiski Peter Bellotti Dr. Alexander Timmer Dr. Jindong Ren Bertram Schulze Lammers Daniel Moock Prof. Dr. Herbert W. Roesky Dr. Harry Mönig Dr. Saeed Amirjalayer Prof. Dr. Harald Fuchs Prof. Dr. Frank Glorius 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(32):13745-13749