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The electronegativities () of some 36 atoms/groups (including some 6 ionic ones) X are calculated from the atomic charges in the corresponding methyl species CH3X that were obtained by applying Bader's theory of atoms in molecules. The numerical values of the for the various groups studied are reasonable and correlate linearly with the two existing experimental scales for group electronegativity, Inamoto's i scale and the 1JCC (ortho-ipso) coupling constants in the monosubstituted benzenes, to satisfactory extents. The relations between the values and some “critical properties” of the various CH3X molecules considered are also studied. It is suggested that in a molecule PX, rP/R where rP is the distance of Bader's critical point on the bond PX of length R from the atom P or the binding atom of the group P can be a very good measure of the electronegativity of the atom/group X. © 1992 by John Wiley & Sons, Inc. 相似文献
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An expeditious synthesis of aryl substituted E‐homoallylic bromides has been accomplished by the cleavage of cyclopropylcarbinols with phosphorus tribromide. 相似文献
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Structurally varied vicinal dibromides have been synthesized in high yield and good purity through highly stereoselective anti‐addition of bromine across the olefinic linkages using dioxane dibromide (DD) under solvent‐free conditions. 相似文献
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Yu Sherry Jiang Dr. Sanchita Bhadra Bingling Li Andrew D. Ellington 《Angewandte Chemie (International ed. in English)》2014,53(7):1845-1848
Catalytic hairpin assembly (CHA) has previously proven useful as a transduction and amplification method for nucleic acid detection. However, the two hairpin substrates in a CHA circuit can potentially react non‐specifically even in the absence of a single‐stranded catalyst, and this non‐specific background degrades the signal‐to‐noise ratio. The introduction of mismatched base pairs that impede uncatalyzed strand exchange reactions led to a significant decrease of the background signal, while only partially damping the signal in the presence of a catalyst. Various types and lengths of mismatches were assayed by fluorimetry, and in many instances, our MismatCHA designs yielded 100‐fold increased signal‐to‐background ratios compared to a ratio of 4:1 with the perfectly matched substrates. These observations could be of general utility for the design of non‐enzymatic nucleic acid circuits. 相似文献
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S. M. Islam Sanchita Mondal Anupam Singha Roy Paramita Mondal Manir Mobarak Dildar Hossain Palash Pandit 《Transition Metal Chemistry》2010,35(3):305-313
A polymer-anchored Pd(II) Schiff base complex has been synthesized by reacting a polymeric amine with 2-pyridinecarboxaldehyde
to get the polymer-anchored Schiff base, which was then reacted with palladium acetate. The catalyst was characterized by
physicochemical and spectroscopic methods. It shows excellent catalytic activity in the Sonogashira coupling of phenylacetylene
with aryl halides using triethylamine as a base and copper iodide as a co-catalyst in water under open air at 70 °C. We have
also studied the effects of base and solvent on the coupling reaction. Sonogashira reactions of phenylacetylene with a variety
of functionalized aryl halides were performed under the optimized reaction conditions. This catalyst gives excellent yields
without the use of phosphine ligands. Further experiments showed that the catalyst can be used five times without much loss
in the catalytic activity. 相似文献
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The p53 protein activation protects the organism from propagation of cells with damaged DNA having oncogenic mutations. In normal cells, activity of p53 is controlled by interaction with MDM2. The well understood p53-MDM2 interaction facilitates design of ligands that could potentially disrupt or prevent the complexation owing to its emergence as an important objective for cancer therapy. However, thermodynamic quantification of the p53-peptide induced structural changes of the MDM2-protein remains an area to be explored. This study attempts to understand the conformational free energy and entropy costs due to this complex formation from the histograms of dihedral angles generated from molecular dynamics simulations. Residue-specific quantification illustrates that, hydrophobic residues of the protein contribute maximum to the conformational thermodynamic changes. Thermodynamic quantification of structural changes of the protein unfold the fact that, p53 binding provides a source of inter-element cooperativity among the protein secondary structural elements, where the highest affected structural elements (α2 and α4) found at the binding site of the protein affects faraway structural elements (β1 and Loop1) of the protein. The communication perhaps involves water mediated hydrogen bonded network formation. Further, we infer that in inhibitory F19A mutation of P53, though Phe19 is important in the recognition process, it has less prominent contribution in the stability of the complex. Collectively, this study provides vivid microscopic understanding of the interaction within the protein complex along with exploring mutation sites, which will contribute further to engineer the protein function and binding affinity. 相似文献
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Sanchita Mondal Saikat Kumar Manna Kalipada Maiti Rajkishor Maji Syed Samim Ali Srimanta Manna 《Supramolecular chemistry》2017,29(8):616-626
A FRET-based chemosensor L containing donor phenanthroline and acceptor fluorescein moiety was designed, synthesised and characterised for the ratiometric fluorescent detection of Cu2+ in organo-aqueous solution. Probe L showed high selectivity and excellent sensitivity towards Cu2+ ions by exhibiting both colorimetric and fluorometric changes due to opening of the spirolactum ring of fluorescein upon complexation with Cu2+. In presence of Cu2+ ions, probe L formed L-Cu2+ complex in 1:1 stoichiometric fashion which is established on the basis of Job’s plot and mass spectroscopy. We also performed DFT computational studies to know the binding nature and coordination feature of the complex. Furthermore, fluorescence imaging studies revealed that probe L was cell permeable and could be used to detect intracellular Cu2+ in living cells. 相似文献
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Manirul?IslamEmail author Dildar?Hossain Paramita?Mondal Kazi?Tuhina Anupam?Singha?Roy Sanchita?Mondal Manir?Mobarak 《Transition Metal Chemistry》2011,36(2):223-230
A thiosemicarbazone Cu(II) complex anchored to a polystyrene framework has been synthesized and characterized by analytical
and spectroscopic techniques. The complex was found to be a highly active catalyst for the oxidation of various organic substrates
including alkenes and alcohols using H2O2 as oxidant. The reaction conditions were optimized with respect to temperature, solvent, oxidant, catalyst amount, and substrate
to peroxide ratio. The heterogeneous catalyst was reused five times without significant loss of activity. A comparison between
the catalytic activities of this polymer-supported Cu(II) complex and its homogeneous analogue was carried out. 相似文献