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971.
Efficient methodologies for the preparation of pentacyclo[5.4.0.02,6.03,10.05,9]undecane (PCU) amine derivatives are described via microwave-assisted synthesis. The obtained results revealed that microwave-assisted synthetic procedures under controlled conditions (power, temperature and time) are very convenient, high yielding, efficient and low-cost methods for the preparation of PCU amine derivatives. The new methods show several advantages including operational simplicity, good performance, significant reduction in reaction time, less by-product formation and easier purification. 相似文献
972.
973.
974.
Although terminal chalcogeno ligands are well known for the group 5 and 6 transition metals, they are highly unusual for the oxophilic group 4 metals and unknown so far for the lanthanides or actinides. Cs3UP2S8, is the first actinide compound containing a terminal M=S group. It was synthesized by reacting uranium metal, Cs2S, S, and P2S5 in a 4:1:8:3 ratio at 700 °C in an eutectic LiCl/CsCl mixture. The crystal structure was determined by single‐crystal X‐ray diffraction techniques. Cs3UP2S8 crystallizes in the rhombohedral space group R$\bar{3}$ [a = 15.5217(8) Å; c = 35.132(2) Å, V = 8305.0(8) Å3, Z = 18]. The crystal structure is based on a tetrahedral network type, wherein the uranium atoms are coordinated by a unusual sulfido moiety and thiophosphate groups in a pseudo‐tetrahedral fashion. The U=S distance of 2.635(3) Å observed in the sulfide moiety is approx. 0.2 Å shorter than the average U–S single bond length, indicating a double‐bond type character. 相似文献
975.
Victoria A. Roberts Elaine E. Thompson Michael E. Pique Martin S. Perez L. F. Ten Eyck 《Journal of computational chemistry》2013,34(20):1743-1758
Computational docking is a useful tool for predicting macromolecular complexes, which are often difficult to determine experimentally. Here, we present the DOT2 software suite, an updated version of the DOT intermolecular docking program. DOT2 provides straightforward, automated construction of improved biophysical models based on molecular coordinates, offering checkpoints that guide the user to include critical features. DOT has been updated to run more quickly, allow flexibility in grid size and spacing, and generate an infinitive complete list of favorable candidate configurations. Output can be filtered by experimental data and rescored by the sum of electrostatic and atomic desolvation energies. We show that this rescoring method improves the ranking of correct complexes for a wide range of macromolecular interactions and demonstrate that biologically relevant models are essential for biologically relevant results. The flexibility and versatility of DOT2 accommodate realistic models of complex biological systems, improving the likelihood of a successful docking outcome. © 2013 Wiley Periodicals, Inc. 相似文献
976.
Torbjørn Vrålstad Martin Fossen Johan Sjöblom Preben Randhol 《Journal of Dispersion Science and Technology》2013,34(3):440-446
Clay particles with adsorbed asphaltenes, which are commonly found in produced water, have been used as seed particles during precipitation of calcium carbonate in order to determine whether such particles may influence the kinetics of precipitation. The results show that the presence of the adsorbed asphaltenes accelerates the precipitation, and there is also a significant difference between different types of adsorbed asphaltenes. The adsorption of asphaltenes at the seed surface leads to a significant increase in the interfacial tension between the seed surface and the aqueous solution, and calcium carbonate therefore precipitates at the seed surface in order to reduce this high interfacial tension. 相似文献
977.
A series of guanidinium salts 1(C n ) m –4(C n ) m ?X bearing phenyl alkoxybenzoate cores have been synthesised and their mesomorphic properties have been investigated by polarising optical microscopy (POM), differential scanning calorimetry (DSC) and powder X-ray diffraction experiments (small-angle X-ray scattering and wide-angle X-ray scattering). While compounds 1(C12)1?X and 3(C12)1?X with one alkoxy chain showed smectic A (SmA) phases irrespective of the counter ion, compounds 1(C12)2?OTf and 3(C12)2?OTf with two alkoxy chains displayed SmA phases and the corresponding chlorides 1(C12)2?Cl and 3(C12)2?Cl displayed Colh. Guanidinium salts 1(C n )3–4(C n )3?X with three alkoxy chains showed Colh phases. Whereas the use of cyclic guanidinium head groups rather than acyclic ones had only a minor influence on the mesophase properties, melting points were significantly decreased by bent core units instead of linear core units. Replacement of chloride counterions by triflate lead to a further depression of the clearing points and shifted the mesophase towards room temperature. 相似文献
978.
Johannes W. R. Martini Martin Schlather G. Matthias Ullmann 《Journal of mathematical chemistry》2013,51(2):672-695
The decoupled sites representation (DSR) for one type of ligand allows to regard complex overall titration curves as sum of classical Henderson-Hasselbalch (HH) titration curves. In this work we transfer this theoretical approach to molecules with different types of interacting ligands (e.g. protons and electrons), prove the existence of decoupled systems for n 1 and one binding sites for two different ligands, and point out some difficulties and limits of this transfer. A major difference to the DSR for one type of ligand is the loss of uniqueness of the decoupled system. However, all decoupled systems share a unique set of microstate probabilities and each decoupled system corresponds to a certain permutation of these microstate probabilities. Moreover, we show that the titration curve of a certain binding site in the original system can be regarded as linear combination of the titration curves of the individual sites of the decoupled system if the weights of the linear combination are substituted by functions in the activity of the second ligand. In the underlying model with only pairwise interaction, an important observation of our theoretical investigation is the following: Even though the binding sites of ligand L 1 may not interact directly, they can show secondary interaction due to the interaction with the second type of ligand. This means, if the activity of the second ligand is fixed and we regard the 1-dimensional titration curve of an individual binding site for ligand L 1 depending on its activity, we may observe a strong deviation from the classical HH shape in spite of non-interacting sites for ligand L 1. 相似文献
979.
An adiabatic scanning calorimeter has been used to investigate the temperature dependence of the enthalpy and the heat capacity near phase transitions in the cholesteric liquid crystal cholesteryl oleate (CO). It is found that the blue phases in CO are thermodynamically stable and that the observed enthalpy differences between the phases are small. 相似文献
980.
Alexandra Hütteroth Martin Jekel 《International journal of environmental analytical chemistry》2013,93(6):415-424
For the detection of unknown organic bromine compounds, a liquid chromatography–mass spectrometry (LC-MS) method with negative-ion electrospray ionization (NI-ESI) and induced in-source fragmentation (IISF) was established. After LC separation, the molecules are fragmentized in the source, and bromide is detected via m/z 79 and m/z 81 based on the isotopic occurrence of bromine. In this way, the retention times of the unknown organobromine compounds are determined, and this can be used to extract additional structural information (number of bound bromine atoms, molecular mass and fragmentation scheme) from measurements in the commonly used but less sensitive scan mode. The analysis of known organobromine compounds shows that LC/NI-ESI-IISF mass spectrometry with detection of m/z 79 and 81 is more sensitive than the detection of daughter ions (LC/ESI/MS-MS). Therefore, we present a method not only for the detection of unknown organic bromine compounds, but also for the selective and sensitive detection and quantification of known organobromine compounds. 相似文献