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111.
Dr. Goutam Kumar Kole Dr. Julia Merz Dr. Anissa Amar Dr. Bruno Fontaine Dr. Abdou Boucekkine Dr. Jörn Nitsch Sabine Lorenzen Dr. Alexandra Friedrich Dr. Ivo Krummenacher Marta Košćak Prof. Dr. Holger Braunschweig Prof. Dr. Ivo Piantanida Prof. Dr. Jean-François Halet Prof. Dr. Klaus Müller-Buschbaum Prof. Dr. Todd B. Marder 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(8):2837-2853
Two N-methylpyridinium compounds and analogous N-protonated salts of 2- and 2,7-substituted 4-pyridyl-pyrene compounds were synthesised and their crystal structures, photophysical properties both in solution and in the solid state, electrochemical and spectroelectrochemical properties were studied. Upon methylation or protonation, the emission maxima are significantly bathochromically shifted compared to the neutral compounds, although the absorption maxima remain almost unchanged. As a result, the cationic compounds show very large apparent Stokes shifts of up to 7200 cm−1. The N-methylpyridinium compounds have a single reduction at ca. −1.5 V vs. Fc/Fc+ in MeCN. While the reduction process was reversible for the 2,7-disubstituted compound, it was irreversible for the mono-substituted one. Experimental findings are complemented by DFT and TD-DFT calculations. Furthermore, the N-methylpyridinium compounds show strong interactions with calf thymus (ct)-DNA, presumably by intercalation, which paves the way for further applications of these multi-functional compounds as potential DNA-bioactive agents. 相似文献
112.
Electrospray ionization mass spectrometry (MS) has been widely used to detect noncovalent interactions in supramolecular compounds, especially in biological systems. In our work, we present the application of the electrospray ionization MS technique to characterize the metallamacrocycles, known as metallacrowns. This project involves investigations of the aminohydroxamic acids structure and chirality influence on formation of ternary 12‐metallacrown‐4 complexes. For our experiments, we used a series of β‐aminohydroxamic acids and derivatives of histidinehydroxamic acid. A high stability of the studied supramolecular systems in the gas phase was confirmed by MS/MS experiments. We also proposed the fragmentation pathways for the studied compounds. Obtained results reveal that the ternary 12‐metallacrown‐4 formation process is not selective, and ligands of various structures and chiralities can be incorporated into these systems. Copyright © 2014 John Wiley & Sons, Ltd. 相似文献
113.
Marta Worzakowska 《Journal of Thermal Analysis and Calorimetry》2014,116(2):727-736
Synthesis, characterization, and thermal properties of new, flavor, long chain esters were presented. The new compounds were obtained in the catalytic esterification process of a stoichiometric ratio of trans-3,7-dimethyl-2,6-octadien-1-ol, succinic anhydride, and aliphatic chain diol. As diols ethylene glycol, 1,4-buthylene glycol, 1,5-pentylene glycol, and 1,6-hexylene glycol were applied. The spectroscopic analyses completely confirmed that the applied synthesis conditions allowed obtaining the new compounds with high yield and purity. Their thermal properties were studied in inert and oxidative atmospheres. The esters were less thermally stable in inert (IDT 186–195 °C) than in oxidative (IDT 210–228 °C) atmosphere. Two, non-completely divided decomposition steps were visible during their pyrolysis. In contrast, the new, long chain compounds decompose in three major steps in air. The analyses of the volatile products emitted during their pyrolysis indicated on the asymmetrical disrupt of their bonds. The formation of acyclic and alicyclic monoterpene hydrocarbons, succinic anhydride, diols, alcohols, alkenes, and water was observed. It indicated mainly on the β-elimination reactions during their pyrolysis. Also, β-elimination reactions of esters are mainly expected in air. Initially, it resulted in the formation of acyclic and alicyclic monoterpene hydrocarbons, hydroxyl compounds (diols, alcohols), and its β-elimination products: aldehydes, alkenes, and water. However, the presence of oxygen in the medium causes the partial decarboxylation and oxygenation of aldehydes and thus the formation of alkenes and carbon dioxide. In addition, the beginning of evaporation of succinic anhydride was detected at T max1. At T max2 the evaporation of succinic anhydride, their partial decarboxylation to CO2, the small amounts of diols, alcohols, and aldehyde fragments were indicated. Finally, succinic anhydride, water, and carbon dioxide were only observed during decomposition of studied esters in air. 相似文献
114.
Mono‐ and Bis(pyrrolo)tetrathiafulvalene Derivatives Tethered to C60: Synthesis,Photophysical Studies,and Self‐Assembled Monolayers
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Dr. Marta Vico Solano Dr. Eduardo Antonio Della Pia Dr. Martyn Jevric Christina Schubert Xintai Wang Dr. Cornelia van der Pol Prof. Dr. Anders Kadziola Prof. Dr. Kasper Nørgaard Prof. Dr. Dirk M. Guldi Prof. Dr. Mogens Brøndsted Nielsen Prof. Dr. Jan O. Jeppesen 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(32):9918-9929
A series of mono‐ (MPTTF) and bis(pyrrolo)tetrathiafulvalene (BPTTF) derivatives tethered to one or two C60 moieties was synthesized and characterized. The synthetic strategy for these dumbbell‐shaped compounds was based on a 1,3‐dipolar cycloaddition reaction between aldehyde‐functionalized MPTTF/BPTTF derivatives, two different tailor‐made amino acids, and C60. Electronic communication between the MPTTF/BPTTF units and the C60 moieties was studied by a variety of techniques including cyclic voltammetry and absorption spectroscopy. These solution‐based studies indicated no observable electronic communication between the MPTTF/BPTTF units and the C60 moieties. In addition, femtosecond and nanosecond transient absorption spectroscopy revealed, rather surprisingly, that no charge transfer from the MPTTF/BPTTF units to the C60 moieties takes place on excitation of the fullerene moiety. Finally, it was shown that the MPTTF–C60 and C60–BPTTF‐C60 dyad and triad molecules formed self‐assembled monolayers on a Au(111) surface by anchoring to C60. 相似文献
115.
HOMO Stabilisation in π‐Extended Dibenzotetrathiafulvalene Derivatives for Their Application in Organic Field‐Effect Transistors
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Dr. Yan Geng Dr. Raphael Pfattner Antonio Campos Prof. Wei Wang Dr. Olivier Jeannin Dr. Jürg Hauser Dr. Joaquim Puigdollers Prof. Stefan T. Bromley Prof. Silvio Decurtins Prof. Jaume Veciana Prof. Concepció Rovira Dr. Marta Mas‐Torrent Dr. Shi‐Xia Liu 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(50):16672-16679
Three new organic semiconductors, in which either two methoxy units are directly linked to a dibenzotetrathiafulvalene (DB‐TTF) central core and a 2,1,3‐chalcogendiazole is fused on the one side, or four methoxy groups are linked to the DB‐TTF, have been synthesised as active materials for organic field‐effect transistors (OFETs). Their electrochemical behaviour, electronic absorption and fluorescence emission as well as photoinduced intramolecular charge transfer were studied. The electron‐withdrawing 2,1,3‐chalcogendiazole unit significantly affects the electronic properties of these semiconductors, lowering both the HOMO and LUMO energy levels and hence increasing the stability of the semiconducting material. The solution‐processed single‐crystal transistors exhibit high performance with a hole mobility up to 0.04 cm2 V?1 s?1 as well as good ambient stability. 相似文献
116.
Tailoring the Structure of Two‐Dimensional Self‐Assembled Nanoarchitectures Based on NiII–Salen Building Blocks
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Dr. Marta Viciano‐Chumillas Dongzhe Li Dr. Alexander Smogunov Dr. Sylvain Latil Dr. Yannick J. Dappe Dr. Cyrille Barreteau Prof. Talal Mallah Dr. Fabien Silly 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(42):13566-13575
The synthesis of a series of NiII–salen‐based complexes with the general formula of [Ni(H2L)] (H4L=R2‐N,N′‐bis[R1‐5‐(4′‐benzoic acid)salicylidene]; H4L1: R2=2,3‐diamino‐2,3‐dimethylbutane and R1=H; H4L2: R2=1,2‐diaminoethane and R1=tert‐butyl and H4L3: R2=1,2‐diaminobenzene and R1=tert‐butyl) is presented. Their electronic structure and self‐assembly was studied. The organic ligands of the salen complexes are functionalized with peripheral carboxylic groups for driving molecular self‐assembly through hydrogen bonding. In addition, other substituents, that is, tert‐butyl and diamine bridges (2,3‐diamino‐2,3‐dimethylbutane, 1,2‐diaminobenzene or 1,2‐diaminoethane), were used to tune the two‐dimensional (2D) packing of these building blocks. Density functional theory (DFT) calculations reveal that the spatial distribution of the LUMOs is affected by these substituents, in contrast with the HOMOs, which remain unchanged. Scanning tunneling microscopy (STM) shows that the three complexes self‐assemble into three different 2D nanoarchitectures at the solid–liquid interface on graphite. Two structures are porous and one is close‐packed. These structures are stabilized by hydrogen bonds in one dimension, while the 2D interaction is governed by van der Waals forces and is tuned by the nature of the substituents, as confirmed by theoretical calculations. As expected, the total dipolar moment is minimized 相似文献
117.
Rafał Jakieła Marta Galicka Piotr Dziawa Gunther Springholz Adam Barcz 《Surface and interface analysis : SIA》2020,52(3):71-75
Substitutional alloy Pb1 − xSnxSe is a new class of electronic materials called topological crystalline insulators, which at the temperature range from 0 K to 300 K exhibit topological state at compositions in the range 0.18 < x < 0.40 (in the rock-salt structure). In this report, we present a secondary ion mass spectrometry (SIMS) analysis technique to provide accurate Pb and Sn composition based on the measurement of PbCs+ and SnCs+ cluster ions intensities. Studies of Pb1 − xSnxSe bulk samples with various values of x show that x/(1 − x) is linear in relation to the intensity ratio of PbCs+/SnCs+ over the range from x = 0.15 to x = 0.41. This technique allows us to obtain an accurate Sn content for multilayered heterostructures, quantum wells containing Pb1 − xSnxSe with different x values for each layer. 相似文献
118.
Marta Martino Andrea Salvadori Federico Lazzari Lorenzo Paoloni Surajit Nandi Giordano Mancini Vincenzo Barone Sergio Rampino 《Journal of computational chemistry》2020,41(13):1310-1323
The virtual-reality framework AVATAR (Advanced Virtual Approach to Topological Analysis of Reactivity) for the immersive exploration of potential-energy landscapes is presented. AVATAR is based on modern consumer-grade virtual-reality technology and builds on two key concepts: (a) the reduction of the dimensionality of the potential-energy surface to two process-tailored, physically meaningful generalized coordinates, and (b) the analogy between the evolution of a chemical process and a pathway through valleys (potential wells) and mountain passes (saddle points) of the associated potential energy landscape. Examples including the discovery of competitive reaction paths in simple A + BC collisional systems and the interconversion between conformers in ring-puckering motions of flexible rings highlight the innovation potential that augmented and virtual reality convey for teaching, training, and supporting research in chemistry. 相似文献
119.
Yunusa Umar Sahar Abdalla SK Manirul Haque Guillermo Salgado Moran Abdurrahman Ishaq Wilson Cardona Villada Jorge Dagnino Leone Marta Bunster 《中国化学会会志》2020,67(1):62-71
The optimized molecular structures, harmonic vibrational wavenumbers, and the corresponding vibrational assignments of (1S,2S)-tramadol and (1R,2R)-tramadol are computationally examined using the B3LYP density functional theory method together with the standard 6–311++G(d,p) and def2-TVZP basis sets. The optimized structures show that phenolic rings of both 1R,2R and 1S,2S tramadol adopt planar geometry, which are slightly distorted due to the substitution at the meta-position; and the six-membered cyclohexane adopts a slightly distorted chair conformation. The 1S,2S enantiomer is energetically more favorable than 1R,2R with the energy differences of 1.32 and 1.03 kcal/mol obtained at B3LYP/6–311++G(d,p) and B3LYP/Def2-TVZP levels, respectively. The analysis of the binding pocket in the silico molecular docking with the m-opioid receptor shows that it originated two clusters with the 1S,2S enantiomer and one cluster with the 1R,2R enantiomer of tramadol. The results point to a more stable complex of the m-opioid receptor with the 1R,2R enantiomer of tramadol. 相似文献
120.
Journal of Thermal Analysis and Calorimetry - The thermal properties together with the identification of the emitted volatiles during heating of the starch-graft-poly(geranyl methacrylate)... 相似文献