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1.
By deuteration of the OH group, it has been shown that two bands, at 1665 and 1630 cm−1 (CCl4), in the IR spectra of 5-hydroxychromones are associated with the H-bonded CO stretching vibration. Nuclear deuteration of 5-hydroxy-2-methylchromone (1) under acidic conditions gave a tri- and a hexadeutero derivative; the latter, isotopically substituted at C-3, shows a single CO band at 1649 cm−1. Hydrolysis of 3-acetyl-5-hydroxy-2-methylchromone with sodium carbonate in deuterium oxide furnished 5-hydroxy-2-trideuteromethylchromone-3-d which also exhibits a single CO absorption. Partial incorporation of O18 into the CO group of 1 results in a single νC=O18 at 1593 cm−1. It is suggested that the doublet CO absorption of 5-hydroxychromones arises from a Fermi resonance involving a low-energy vibrational mode of the vinyl proton on the nuclear C-3 position. 相似文献
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John M. Adams Keith Martin Richard W. McCabe 《Journal of inclusion phenomena and macrocyclic chemistry》1987,5(6):663-674
Suitably modified smectite clays can be very selective catalysts for a wide range of organic reactions. While it has long been known that such materials can act as Bronsted and Lewis acids, it has been shown recently that they are also effective Diels-Alder catalysts. A selection of illustrative reactions is given which emphasises their wide range of use, their selectivity, and the ease of work-up after reaction. In each case, mechanistic information is presented, e.g., on the site of reaction (whether interlayer or surface), rate determining steps, etc. The regiochemical consequences of the restricted reaction space are stressed.Based on material presented at the Fourth International Symposium on Inclusion Phenomena and the Third International Symposium on Cyclodextrins, Lancaster, U.K., 20–25 July 1986. 相似文献
5.
We apply an operator splitting method to develop a simulation algorithm that has complete analytical solutions for the Gaussian thermostated SLLOD equations of motion [D. J. Evans and G. P. Morriss, Phys. Rev. A 30, 1528 (1984)] for a system under shear. This leads to a homogeneous algorithm for performing both equilibrium and nonequilibrium isokinetic molecular dynamics simulation. The resulting algorithm is computationally efficient. In particular, larger integration time steps can be used compared to simulations with regular Gaussian thermostated SLLOD equations of motion. The utility and accuracy of the algorithm are demonstrated through application to the Weeks-Chandler-Anderson fluid. Although strict conservation of the kinetic energy suppresses thermal fluctuations in the system, this algorithm does not allow simulations at lower shear rates than those normally afforded by older nonequilibrium molecular dynamics simulations. 相似文献
6.
Quantitative IR solution data in carbon tetrachloride and chloroform are recorded for the CO and OH regions of 31 chromones. In the 1580–1700 cm−1 region, 5-hydroxychromones show three main maxima, the two of highest frequency, at 1663 ± 3 cm−1 and 1630 ± 5 cm−1 in CCl4 (1661 ± 2 cm−1 and 1627 ± 5 cm−1 in CHCl3), being sufficiently intense as to possess high CO character. Typically, 5-alkoxychromones exhibit two intense maxima in this region, 1663 ± 3 cm−1 and 1613 ± 7 cm−1 in CCl4 (1657 ± 2 cm−1 and 1608 ± 12 cm−1 in CHCl3). Diagnostically useful changes in contour and principal peak positions can be seen for substituted and annellated 5-hydroxychromones. In the 2500–3650 cm−1 region, the stretching frequencies of OH groups at the most commonly encountered positions (C-5, C-7, and 2-CH2OH) in natural chromones, are identified. 相似文献
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The synthesis and photophysical evaluation of three diaryl thiourea-based anion receptors (4–6) for comparison with their urea counterparts (1–3) is outlined. These anion receptors posses an acetamide functionality on one of the aryl groups and an electron-withdrawing CF3 group on the other. By varying the position of the acetamide group, in the o-, m- and p-positions of 4–6, respectively, the anion binding ability was both tuneable and found to be, in some cases, significantly different from that seen for the urea analogues 1–3. The binding affinities of the receptors 4–6, as well as the binding stoichiometries, were evaluated using UV–vis absorption spectroscopy in MeCN. However, these receptors were not sufficiently emissive to quantify the anion recognition using fluorescence. The results confirmed strong binding of these receptors to anions such as fluoride, acetate, phosphate, pyrophosphate and chloride. Nevertheless, the overall results obtained did not conform to the anticipated trends seen for 1–3, which is most likely due to the enhanced binding affinity of the thiourea analogues 4–6. The binding interactions were also investigated by using 1H NMR which confirmed that these receptors interacted with the anions in a stepwise manner, where the primary anion binding interaction occurred at the thiourea side, which led to an activation of the acetamide moiety towards the second anion binding interaction, an example of an allosteric activation mode. 相似文献
9.
Ibtissam Elaaraj Safae ER. Raouan Asmae Nakkabi Bouchra Es-sounni Ibnsouda Koraichi Noureddine El moualij Mohammed Fahim 《印度化学会志》2022,99(5):100404
New metal complexes of (Zn(II), Co(II), Ni(II) and Cu(II)) based on the ligand 2-(thiophen-2-yl)-1-(thiophen-2-ylmethyl)-1H-benzo[d]imidazole] were synthesized, whose structures were determined with the different spectroscopic techniques 1H NMR,13C NMR, FT-IR, UV–Visible and by mass spectrometry. The thermal analysis was performed by TG-DTA. The antioxidant activity of the ligand and its complexes was evaluated by DPPH (2,2-diphenyl-1-picrylhydrazyl) method, in comparison with the synthetic antioxidant, ascorbic acid. The results obtained showed that the antioxidant activity of the ligand and its complexes is moderate and that the copper complex has a high activity that exceeds that of ascorbic acid. Antimicrobial activity of the ligand and its metal complexes was studied against two Gram-positive bacteria: Bacillus subtilis ILP1428B, Staphylococcus aureus CIP543154 and two Gram-negative bacteria: Pseudomonas aeruginosa ATCC27653, Escherichia coli CIP5412 (American Type Culture Collection)the activity data show that the metal complexes are more potent than the free ligand. 相似文献
10.
J. H. McCabe 《The Ramanujan Journal》2009,19(1):95-105
A recently observed connection between some Padé approximants for the exponential series and the convergents of the simple continued fraction for e is established, leading to an alternative proof of the latter. Similar results for the simple continued fraction e
2,e
1/M
and e
2/M
, when M is a natural number greater than one, are derived.
相似文献