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排序方式: 共有107条查询结果,搜索用时 15 毫秒
1.
Canisius J Mobley TA Berger S Krause N 《Chemistry (Weinheim an der Bergstrasse, Germany)》2001,7(12):2671-2675
A detailed NMR-spectroscopic study of the multiply 13C-labeled cuprate pi complexes 2, 2a and 2b was carried out. The 13C,13C coupling constants observed were interpreted in terms of a deformation of the cuprate-alkene complex from the expected idealized square plane. This conclusion is in agreement with NOESY and ROESY data acquired with unlabeled material. 相似文献
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David P. Mobley 《Journal of polymer science. Part A, Polymer chemistry》1984,22(11):3203-3215
Reaction rate measurements show that a Michaelis-Menten model proposed earlier is inadequate to describe the full course of the polymerization of 2,6-dimethylphenol to poly(2,6-dimethyl-1,4-phenylene oxide). Modification of this model to include the effects of catalyst deactivation during the reaction and difference in reactivity between the monomer and other oligomers resulted in much greater accuracy. The kinetic constants in the modified model were influenced by reaction temperature, system composition, and method of catalyst component addition. 相似文献
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Heteronuclear diethylcarbamato complexes of the form Co(n)()Mg(6)(-)(n)()(Et(2)NCO(2))(12) were prepared from the isostructural homonuclear precursors Mg(6)(Et(2)NCO(2))(12), 1, and Co(6)(Et(2)NCO(2))(12), 2, via a solvothermal methodology. Two materials were selected for single-crystal X-ray diffraction analysis: Co(1.6)Mg(4.4)(Et(2)NCO(2))(12) and Co(2.7)Mg(3.3)(Et(2)NCO(2))(12). Both compounds crystallize in the orthorhombic space group Ccca, as do 1 and 2. The molecular structure is best described as two trinuclear M(3) units cross-linked by diethylcarbamate ligands and twisted about one another, so that the complex has overall D(2) symmetry and is chiral. Each trinuclear unit consists of two terminal pentacoordinate metal ions and one central hexacoordinate metal ion. The X-ray diffraction data were unambiguous that the Co(2+) ions migrate exclusively to the pentacoordinate sites in the heteronuclear complexes, thus demonstrating that metal ion scrambling at the molecular level must occur. The composition of individual crystals can be continuously varied for Co(2+) mole fractions chi(Co) < 0.5, and the a and c unit cell distances are linearly related to chi(Co). This indicates that the compounds behave as solid solutions. There appears to be either a chemical or crystallographic phenomenon inherent in the synthetic methodology that prevents isolation of heteronuclear materials having chi(Co) > 0.5. Solution electronic spectroscopy and molecular weight measurements show that 2 can dissociate in chloroform and cyclohexane solution to give a dimeric complex 2'. This behavior contrasts with the stability of 1 in solution, as shown by NMR. The kinetic rate profile for formation of Co(n)Mg(6-n)(Et(2)NCO(2))(12) reveals saturation kinetics and is consistent with direct attack by 2' on 1 to give the heteronuclear complex via a higher nuclearity intermediate. This study illustrates a general method for the preparation of solids based on heteronuclear Werner-type complexes of the M(6)(Et(2)NCO(2))(12) structure type, and the mechanism by which such compounds can be formed from isostructural homonuclear precursors. 相似文献
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Dr. Lynnie Trzoss Dr. Jing Xu Michelle H. Lacoske Prof. Dr. William C. Mobley Prof. Dr. Emmanuel A. Theodorakis 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(20):6398-6408
Majucin‐type sesquiterpenes from Illicium sp., such as jiadifenolide ( 2 ), jiadifenin ( 3 ), and (1R,10S)‐2‐oxo‐3,4‐dehydroxyneomajucin ( 4 , ODNM), possess a complex caged chemical architecture and remarkable neurotrophic activities. As such, they represent attractive small‐molecule leads against various neurodegenerative diseases. We present an efficient, enantioselective, and unified synthesis of 2 , 3 , and 4 and designed analogues that diverge from tetracyclic key intermediate 7 . The synthesis of 7 is highlighted by the use of an enantioselective Robinson annulation reaction (construction of the AB rings), a Pd‐mediated carbomethoxylation reaction (construction of the C ring), and a one‐pot oxidative reaction cascade (construction of the D ring). Evaluation of the neurotrophic activity of these compounds led to the identification of several highly potent small molecules that significantly enhanced the activity of nerve growth factor (NGF) in PC‐12 cells. Moreover, efforts to define the common pharmacophoric motif suggest that substitution at the C‐10 center significantly affects bioactivity, while the hemiketal moiety of 2 and 3 and the C‐1 substitution might not be critical to the neurotrophic activity. 相似文献
6.
The ultrasonic attenuation coefficient, phase velocity, and group velocity spectra are reported for a suspension that supports negative group velocities. The suspension consists of plastic microspheres with an average radius of 80 microm in an aqueous medium at a volume fraction of 3%. The spectra are measured using a broadband method covering a range from 2 to 20 MHz. The suspension exhibits negative group delays over a band near 4.5 MHz, with the group velocity magnitude exceeding 4.3 x 10(8) m/s at one point. The causal consistency of these results is confirmed using Kramers-Kronig relations. 相似文献
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Klimovich Pavel V. Shirts Michael R. Mobley David L. 《Journal of computer-aided molecular design》2015,29(5):397-411
Journal of Computer-Aided Molecular Design - Free energy calculations based on molecular dynamics simulations show considerable promise for applications ranging from drug discovery to prediction of... 相似文献
10.
David L. Mobley Shuai Liu Nathan M. Lim Karisa L. Wymer Alexander L. Perryman Stefano Forli Nanjie Deng Justin Su Kim Branson Arthur J. Olson 《Journal of computer-aided molecular design》2014,28(4):327-345
Here, we give an overview of the protein-ligand binding portion of the Statistical Assessment of Modeling of Proteins and Ligands 4 (SAMPL4) challenge, which focused on predicting binding of HIV integrase inhibitors in the catalytic core domain. The challenge encompassed three components—a small “virtual screening” challenge, a binding mode prediction component, and a small affinity prediction component. Here, we give summary results and statistics concerning the performance of all submissions at each of these challenges. Virtual screening was particularly challenging here in part because, in contrast to more typical virtual screening test sets, the inactive compounds were tested because they were thought to be likely binders, so only the very top predictions performed significantly better than random. Pose prediction was also quite challenging, in part because inhibitors in the set bind to three different sites, so even identifying the correct binding site was challenging. Still, the best methods managed low root mean squared deviation predictions in many cases. Here, we give an overview of results, highlight some features of methods which worked particularly well, and refer the interested reader to papers in this issue which describe specific submissions for additional details. 相似文献