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A knowledge-based system, MIXIR, designed to assist researchers in interpreting the infrared spectra of condensed-phase mixtures is described. This system overcomes many of the inherent limitations of static-rule-based systems. An iterative problem-solving approach is permitted, making use of information gained during the interpretation process. The dynamic rule selection and significance evaluation alos allow the user to provide information on the sample matrix, or to select a subset of the compounds for rule derivation. The MIXIR system was evaluated with a knowledge base compiled using IRBASE, a complementary program, and a test set of 20 mixtures. 相似文献
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Transmembrane anion transport mediated by halogen bonding and hydrogen bonding triazole anionophores
Laura E. Bickerton Alistair J. Sterling Paul D. Beer Fernanda Duarte Matthew J. Langton 《Chemical science》2020,11(18):4722
Transmembrane ion transport by synthetic anionophores is typically achieved using polar hydrogen bonding anion receptors. Here we show that readily accessible halogen and hydrogen bonding 1,2,3-triazole derivatives can efficiently mediate anion transport across lipid bilayer membranes with unusual anti-Hofmeister selectivity. Importantly, the results demonstrate that the iodo-triazole systems exhibit the highest reported activity to date for halogen bonding anionophores, and enhanced transport efficiency relative to the hydrogen bonding analogues. In contrast, the analogous fluoro-triazole systems, which are unable to form intermolecular interactions with anions, are inactive. The halogen bonding anionophores also exhibit a remarkable intrinsic chloride over hydroxide selectivity, which is usually observed only in more complex anionophore designs, in contrast to the readily accessible acyclic systems reported here. This highlights the potential of iodo-triazoles as synthetically accessible and versatile motifs for developing more efficient anion transport systems. Computational studies provide further insight into the nature of the anion-triazole intermolecular interactions, examining the origins of the observed transport activity and selectivity of the systems, and revealing the role of enhanced charge delocalisation in the halogen bonding anion complexes.Halogen and hydrogen bonding 1,2,3-triazole derivatives efficiently mediate anion transport across lipid bilayer membranes with unusual anion selectivity profiles. 相似文献
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Alistair J. Sterling Alexander B. Dürr Russell C. Smith Edward A. Anderson Fernanda Duarte 《Chemical science》2020,11(19):4895
[1.1.1]Propellane is the ubiquitous precursor to bicyclo[1.1.1]pentanes (BCPs), motifs of high value in pharmaceutical and materials research. The classical Lewis representation of this molecule places an inter-bridgehead C–C bond along its central axis; ‘strain relief’-driven cleavage of this bond is commonly thought to enable reactions with nucleophiles, radicals and electrophiles. We propose that this broad reactivity profile instead derives from σ–π-delocalization of electron density in [1.1.1]propellane. Using ab initio and DFT calculations, we show that its reactions with anions and radicals are facilitated by increased delocalization of electron density over the propellane cage during addition, while reactions with cations involve charge transfer that relieves repulsion inside the cage. These results provide a unified framework to rationalize experimental observations of propellane reactivity, opening up opportunities for the exploration of new chemistry of [1.1.1]propellane and related strained systems that are useful building blocks in organic synthesis.A unified framework that explains the reactivity of [1.1.1]propellane through electron delocalization. 相似文献
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The decay rate gamma of an excited dipole molecule inside a waveguide is evaluated for the strongly coupled matter-field case near a cutoff frequency omegac without using perturbation analysis. Because of the singularity in the density of photon states at the cutoff frequency, we find that gamma depends nonanalytically on the coupling constant g as g4/3, which leads to a vast increase in the decay rate. 相似文献
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Harry J. Sterling Joseph D. Batchelor David E. Wemmer Evan R. Williams 《Journal of the American Society for Mass Spectrometry》2010,21(6):1045-1049
Electrospray ionization (ESI) mass spectrometry (MS) is a powerful method for analyzing the active forms of macromolecular
complexes of biomolecules. However, these solutions often contain high concentrations of salts and/or detergents that adversely
effect ESI performance by making ion formation less reproducible, causing severe adduction or ion suppression. Many methods
for separating complexes from nonvolatile additives are routinely used with ESI-MS, but these methods may not be appropriate
for complexes that require such stabilizers for activity. Here, the effects of buffer loading using concentrations of ammonium
acetate ranging from 0.22 to 1.41 M on the ESI mass spectra of a solution containing a domain truncation mutant of a σ54 activator from Aquifex aeolicus were studied. This 44.9 kDa protein requires the presence of millimolar concentrations of Mg2+, BeF3−, and ADP, (at ∼60 °C) to assemble into an active homo-hexamer. Addition of ammonium acetate can improve signal stability
and reproducibility, and can significantly lower adduction and background signals. However, at higher concentrations, the
relative ion abundance of the hexamer is diminished, while that of the constituent monomer is enhanced. These results are
consistent with loss of enzymatic activity as measured by ATP hydrolysis and indicate that the high concentration of ammonium
acetate interferes with assembly of the hexamer. This shows that buffer loading with ammonium acetate is effective for obtaining
ESI signal for complexes that require high concentrations of essential salts, but can interfere with formation of, and/or
destabilize complexes by disrupting crucial electrostatic interactions at high concentration. 相似文献