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11.
G. Zigeuner R. Hopmann Ch. Knopp A. Fuchsgruber 《Monatshefte für Chemie / Chemical Monthly》1970,101(6):1829-1830
Dihydro-6-styryl-2(1H)-pyrimidinones react with dienophiles such as maleic anhydride in form of aDiels—Alder reaction. 相似文献
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K. K. Turgunov A. G. Tojiboev B. Tashkhodjaev KH. M. shakhidoyatov 《Journal of inclusion phenomena and macrocyclic chemistry》2005,53(1-2):23-26
The crystal structures of hydrate (1) and anhydrate (2) forms of 2,3-pentamethylene-3,4-dihydroquinazolin-4-one hydrochloride have been determined by X-ray structure analysis. Crystal data of 1 are 2(C13H14N2O)*3(HCl)*4.5 (H2O), triclinic P?1, Z=2, a=8.004(5), b=13.129(7), c=15.725(7) Å, α=106.45(4), β=92.61(4), γ=97.98(5), R=0.0652 and 2 are C13H14N2O*HCl, monoclinic C2/c, Z=8, a=21.360(4), b=5.954(1), c=21.263(4), β=117.89(3), R=0.0556. The crystal of the hydrate form 1is unstable. This form collapses easily with evaporation of H2O and part of HCl molecules from crystals. By recrystallizing destroyed form has been obtained stable crystal form 2. 相似文献
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David Alperstein Dafna Knani Nikolai Borchmann Marcel Spekowius Christian Hopmann 《先进技术聚合物》2014,25(12):1433-1438
Environmental stress cracking (ESC) is a premature failure of a polymer exposed to a fluid, under stress which is much less than its yield stress. Many experimental works were done before in an effort to predict experimentally the ESC potential of a fluid in different polymers. None of the previous works applied molecular modeling techniques to predict this potential so this work is a pioneering work. This study's goal was to apply atomistic molecular modeling techniques to gain a better understanding of the ESC mechanism and to predict the ESC potential of different fluids in polymers. Our model experimental system was amorphous polycarbonate (PC) with water as an ESC fluid. The computational study was expanded to include a high level ESC fluid for PC–toluene and a non ESC fluid–BD, together with the moderate ESC fluid–water. A clear distinction between ESC fluids and non ESC fluids for PC was achieved by means of molecular modeling. The experimental work approved that water is an ESC fluid for PC as predicted in the computational part. Copyright © 2014 John Wiley & Sons, Ltd. 相似文献
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Sandala GM Hopmann KH Ghosh A Noodleman L 《Journal of chemical theory and computation》2011,7(10):3232-3247
Six popular density functionals in conjunction with the conductor-like screening (COSMO) solvation model have been used to obtain linear M?ssbauer isomer shift (IS) and quadrupole splitting (QS) parameters for a test set of 20 complexes (with 24 sites) comprised of nonheme nitrosyls (Fe-NO) and non-nitrosyl (Fe-S) complexes. For the first time in an IS analysis, the Fe electron density was calculated both directly at the nucleus, ρ(0)(N), which is the typical procedure, and on a small sphere surrounding the nucleus, ρ(0)(S), which is the new standard algorithm implemented in the ADF software package. We find that both methods yield (near) identical slopes from each linear regression analysis but are shifted with respect to ρ(0) along the x-axis. Therefore, the calculation of the Fe electron density with either method gives calibration fits with equal predictive value. Calibration parameters obtained from the complete test set for OLYP, OPBE, PW91, and BP86 yield correlation coefficients (r(2)) of approximately 0.90, indicating that the calibration fit is of good quality. However, fits obtained from B3LYP and B3LYP* with both Slater-type and Gaussian-type orbitals are generally found to be of poorer quality. For several of the complexes examined in this study, we find that B3LYP and B3LYP* give geometries that possess significantly larger deviations from the experimental structures than OLYP, OPBE, PW91 or BP86. This phenomenon is particularly true for the di- and tetranuclear Fe complexes examined in this study. Previous M?ssbauer calibration fit studies using these functionals have usually included mononuclear Fe complexes alone, where these discrepancies are less pronounced. An examination of spin expectation values reveals B3LYP and B3LYP* approach the weak-coupling limit more closely than the GGA exchange-correlation functionals. The high degree of variability in our calculated S(2) values for the Fe-NO complexes highlights their challenging electronic structure. Significant improvements to the isomer shift calibrations are obtained for B3LYP and B3LYP* when geometries obtained with the OLYP functional are used. In addition, greatly improved performance of these functionals is found if the complete test set is grouped separately into Fe-NO and Fe-S complexes. Calibration fits including only Fe-NO complexes are found to be excellent, while those containing the non-nitrosyl Fe-S complexes alone are found to demonstrate less accurate correlations. Similar trends are also found with OLYP, OPBE, PW91, and BP86. Correlations between experimental and calculated QSs were also investigated. Generally, universal and separate Fe-NO and Fe-S fit parameters obtained to determine QSs are found to be of good to excellent quality for every density functional examined, especially if [Fe(4)(NO)(4)(μ(3)-S)(4)](-) is removed from the test set. 相似文献
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Shahnila SHAH Huma SHAKH Najma MEMON Muhammad Iqbal BHANGER Tahira QURESH Humaira KHAN Adil DENZL 《Turkish Journal of Chemistry》2020,44(4):901
Human body is greatly exposed to aluminum due to its high abundance in the environment. This nonessential metal is a threat to the patients of chronic renal disorders, as it is easily retained in their plasma and quickly accumulates in different tissues. Thus, there is great need to remove it from the aqueous environment. In this study, Al3+ imprinted semiinterpenetrating polymer network (semi-IPN)-based cryogel composite was prepared and applied for the purification of environmental and drinking water samples from aluminum. Poly (2-hydroxyethyl methacrylate) (pHEMA) discs were produced via cryogenic treatment and imprinted semi-IPN was introduced to the 3-(trimethoxysilyl) propyl acrylatemodified macroporous cryogel discs. The adsorption properties and selectivity of the aluminum (III) imprinted semi-IPN cryogel composite were studied in detail. The imprinted semi-IPN cryogel composite showed good selectivity towards aluminum (III) ions with the imprinting factor (IF) of 76.4 in the presence of competing copper (II), nickle (II), and iron (III) ions. The maximum adsorption capacity of 271 μmol g-1 was obtained for aluminum (III) at pH 7.0 within 10 min using imprinted semi-IPN cryogel composite. The good selectivity and reusability of aluminum (III)-imprinted semi-IPN cryogel composite makes this material an eligible candidate for the purification of drinking water from aluminum (III) leaving important minerals remained in the water. 相似文献
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