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991.
This study addresses the magnetic interaction between paramagnetic metal ions and the radical ligands taking the [CuII(hfac)2(imVDZ)] and [MII(hfac)2(pyDTDA)] (imVDZ=1,5-dimethyl-3-(1-methyl-2-imidazolyl)-6-oxoverdazyl; hfac=(1,1,1,5,5,5)hexafluroacetylacetonate; pyDTDA=4-(2′-pyridyl)-1,2,3,5-dithiadiazolyl), (M=Cu, Ni, Co, Fe, Mn) compounds as reference systems. The coupling between the metal and ligand spins is quantified in terms of the exchange coupling constant (J) in the platform of density functional theory (DFT) and the wave function-based complete active space self-consistent field (CASSCF) method. Application of DFT and broken symmetry (BS) formalism results ferromagnetic coupling for all the transition metal complexes except the Mn(II) complex. This DFT-BS prediction of magnetic nature matches with the experimental finding for all the complexes other than the Fe(II)-pyDTDA complex, for which an antiferromagnetic coupling between high spin iron and the thiazyl ligand has been reported. However, evaluation of spin state energetics through the multiconfigurational wave function-based method produces the S=3/2 ground spin state for the iron-thiazyl in parity with experiment. Electronic structure analyses find the overlap between the metal- and ligand-based singly occupied molecular orbitals (SOMOs) to be one of the major reasons attributing to different extent of exchange coupling in the systems under investigation. 相似文献
992.
993.
Quantum confinement in an asymmetric double‐well potential through energy analysis and information entropic measure 下载免费PDF全文
Amlan K. Roy 《Annalen der Physik》2016,528(5):412-433
Localization of a particle in the wells of an asymmetric double‐well (DW) potential is investigated here. Information entropy‐based uncertainty measures, such as Shannon entropy, Fisher information, Onicescu energy, etc., and phase‐space area, are utilized to explain the contrasting effect of localization‐delocalization and role of asymmetric term in such two‐well potentials. In asymmetric situation, two wells behaves like two different potentials. A general rule has been proposed for arrangement of quasi‐degenerate pairs, in terms of asymmetry parameter. Further, it enables to describe the distribution of particle in either of the deeper or shallow wells in various energy states. One finds that, all states eventually get localized to the deeper well, provided the asymmetry parameter attains certain threshold value. This generalization produces symmetric DW as a natural consequence of asymmetric DW. Eigenfunctions, eigenvalues are obtained by means of a simple, accurate variation‐induced exact diagonalization method. In brief, information measures and phase‐space analysis can provide valuable insight toward the understanding of such potentials. 相似文献
994.
Discovery of a Highly Selective Glycogen Synthase Kinase‐3 Inhibitor (PF‐04802367) That Modulates Tau Phosphorylation in the Brain: Translation for PET Neuroimaging 下载免费PDF全文
Prof. Dr. Steven H. Liang Dr. Jinshan Michael Chen Prof. Dr. Marc D. Normandin Dr. Jeanne S. Chang Dr. George C. Chang Dr. Christine K. Taylor Dr. Patrick Trapa Dr. Mark S. Plummer Dr. Kimberly S. Para Dr. Edward L. Conn Dr. Lori Lopresti‐Morrow Dr. Lorraine F. Lanyon Dr. James M. Cook Dr. Karl E. G. Richter Dr. Charlie E. Nolan Dr. Joel B. Schachter Dr. Fouad Janat Dr. Ye Che Dr. Veerabahu Shanmugasundaram Dr. Bruce A. Lefker Dr. Bradley E. Enerson Prof. Dr. Elijahu Livni Lu Wang Dr. Nicolas J. Guehl Dr. Debasis Patnaik Florence F. Wagner Prof. Dr. Roy Perlis Dr. Edward B. Holson Prof. Dr. Stephen J. Haggarty Prof. Dr. Georges El Fakhri Dr. Ravi G. Kurumbail Prof. Dr. Neil Vasdev 《Angewandte Chemie (International ed. in English)》2016,55(33):9601-9605
Glycogen synthase kinase‐3 (GSK‐3) regulates multiple cellular processes in diabetes, oncology, and neurology. N‐(3‐(1H‐1,2,4‐triazol‐1‐yl)propyl)‐5‐(3‐chloro‐4‐methoxyphenyl)oxazole‐4‐carboxamide (PF‐04802367 or PF‐367) has been identified as a highly potent inhibitor, which is among the most selective antagonists of GSK‐3 to date. Its efficacy was demonstrated in modulation of tau phosphorylation in vitro and in vivo. Whereas the kinetics of PF‐367 binding in brain tissues are too fast for an effective therapeutic agent, the pharmacokinetic profile of PF‐367 is ideal for discovery of radiopharmaceuticals for GSK‐3 in the central nervous system. A 11C‐isotopologue of PF‐367 was synthesized and preliminary PET imaging studies in non‐human primates confirmed that we have overcome the two major obstacles for imaging GSK‐3, namely, reasonable brain permeability and displaceable binding. 相似文献
995.
Mechanistic Characterisation of Two Sesquiterpene Cyclases from the Plant Pathogenic Fungus Fusarium fujikuroi 下载免费PDF全文
Immo Burkhardt Thomas Siemon Dr. Matthias Henrot Dr. Lena Studt Sarah Rösler Prof. Dr. Bettina Tudzynski Prof. Dr. Mathias Christmann Prof. Dr. Jeroen S. Dickschat 《Angewandte Chemie (International ed. in English)》2016,55(30):8748-8751
Two sesquiterpene cyclases from Fusarium fujikuroi were expressed in Escherichia coli and purified. The first enzyme was inactive because of a critical mutation, but activity was restored by sequence correction through site‐directed mutagenesis. The mutated enzyme and two naturally functional homologues from other fusaria converted farnesyl diphosphate into guaia‐6,10(14)‐diene. The second enzyme produced eremophilene. The absolute configuration of guaia‐6,10(14)‐diene was elucidated by enantioselective synthesis, while that of eremophilene was evident from the sign of its optical rotation and is opposite to that in plants but the same as in Sorangium cellulosum. The mechanisms of both terpene cyclases were studied with various 13C‐ and 2H‐labelled FPP isotopomers. 相似文献
996.
Inside Cover: Solvent‐Driven Reductive Activation of CO2 by Bismuth: Switching from Metalloformate Complexes to Oxalate Products (Angew. Chem. Int. Ed. 48/2016) 下载免费PDF全文
997.
Frontispiece: Synthesis of Calcium(II) Amidinate Precursors for Atomic Layer Deposition through a Redox Reaction between Calcium and Amidines 下载免费PDF全文
998.
This article designs an efficient two‐class pattern classifier utilizing asynchronous cellular automata (ACAs). The two‐state three‐neighborhood one‐dimensional ACAs that converge to fixed points from arbitrary seeds are used here for pattern classification. To design the classifier, (1) we first identify a set of ACAs that always converge to fixed points from any seeds, (2) each ACA should have at least two but not huge number of fixed point attractors, and (3) the convergence time of these ACAs are not to be exponential. To address the second issue, we propose a graph, coined as fixed point graph of an ACA that facilitates in counting the fixed points. We further perform an experimental study to estimate the convergence time of ACAs, and find there are some convergent ACAs which demand exponential convergence time. Finally, we identify there are 73 (out of 256) ACAs which can be effective candidates as pattern classifier. We use each of the candidate ACAs on some standard datasets, and observe the effectiveness of each ACAs as pattern classifier. It is observed that the proposed classifier is very competitive and performs reliably better than many standard existing classifier algorithms. © 2016 Wiley Periodicals, Inc. Complexity 21: 370–386, 2016 相似文献
999.
Hard X‐ray phase‐contrast tomography of non‐homogeneous specimens: grating interferometry versus propagation‐based imaging 下载免费PDF全文
Maite Ruiz-Yaniz Irene Zanette Adrian Sarapata Lorenz Birnbacher Mathias Marschner Michael Chabior Margie Olbinado Franz Pfeiffer Alexander Rack 《Journal of synchrotron radiation》2016,23(5):1202-1209
X‐ray phase‐contrast imaging is an effective approach to drastically increase the contrast and sensitivity of microtomographic techniques. Numerous approaches to depict the real part of the complex‐valued refractive index of a specimen are nowadays available. A comparative study using experimental data from grating‐based interferometry and propagation‐based phase contrast combined with single‐distance phase retrieval applied to a non‐homogeneous sample is presented (acquired at beamline ID19‐ESRF). It is shown that grating‐based interferometry can handle density gradients in a superior manner. The study underlines the complementarity of the two techniques for practical applications. 相似文献
1000.
Prof. Dr. Skye Fortier José Veleta Dr. Amélie Pialat Jennifer Le Roy Kamran B. Ghiassi Prof. Dr. Marilyn M. Olmstead Dr. Alejandro Metta‐Magaña Prof. Dr. Muralee Murugesu Prof. Dr. Dino Villagrán 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(6):1931-1936
After more than 50 years, the synthesis and electronic structure of the first and only reported “U0 complex” [U(bipy)4] ( 1 ) has been reinvestigated. Additionally, its one‐electron reduced product [Na(THF)6][U(bipy)4] ( 2 ) has been newly discovered. High resolution crystallographic analyses combined with magnetic and computational data show that 1 and its derivative 2 are best described as highly reduced species containing mid‐to‐high‐valent uranium ligated by redox non‐innocent ligands. 相似文献