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91.
Yulia V. Novakovskaya Nikolai F. Stepanov 《International journal of quantum chemistry》1997,63(3):737-748
Structures of the negatively charged water clusters (H2O)−n with n up to 6 were optimized at the UHF/4–31 + + G** level without any geometrical restriction. There was found a chainlike structure for the trimer anion and both chainlike and cyclic geometries for the larger clusters. According to the MP2 energy estimates, all the clusters with n ≥ 3 are more stable than the combinations of separated water molecules and a free electron. The energy of the cycles is lower than that of the chains of the same size. However, the latter species are energetically closer to the neutral oligomers of the same geometry. The energy of vertical detachment of an electron from the chainlike hexamer anion is already about zero. Addition of a diffuse s function centered equidistantly between the oxygen atoms proved metastability, in particular, of the cyclic (H2O)−4 structure. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 737–748, 1997 相似文献
92.
Victor A. Kabanov Alexander B. Zezin Valentina B. Rogacheva Yulia V. Khandurina Olga A. Novoskoltseva 《Macromolecular Symposia》1998,126(1):79-94
Slightly cross-linked polyelectrolytes absorb oppositely charged surfactants in aqueous media. Transfer of amphiphilic ions from solution into the swollen network proceeds as a frontal heterogeneous cooperative reaction causing a collapse of the original polyelectrolyte gel. Small and wide angle X-ray diffraction data show that electrostatic complex formed as a result of the reaction consists of lamellar type surfactant micelles embedded in a polyelectrolyte network. It is also shown that such complexes contain equimolar amount of surfactant ions and ionized polyelectrolyte units paired with amphiphil head groups. In other words a charged network is not able to bind surplus oppositely charged surfactant ions. However, it is still able to solubilize a substantial amount of a nonionized surfactant. Chemical structure of surfactants strongly affect internal structure of lamellae and stability of the complexes. 相似文献
93.
94.
Elena E. Emelina Aleksander A. Petrov Yulia V. Nelyubina 《Journal of fluorine chemistry》2009,130(10):861-994
8-Trifluoromethyl-6,7-dihydro-5H-1,4,8a-triaza-s-indacene and 9-trifluoromethyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolines were efficiently generated by condensation of 5(3)-aminopyrazoles with (2-ethoxycycloalkenyl)-2,2,2-trifluoroethanones and isolated in excellent yields. The regiochemistry of the prepared compounds was established by 1H, 13C and 19F NMR spectroscopy and X-ray diffraction analysis. 相似文献
95.
In modern constructions, thin-layer coats are often used as protecting or strengthening elements. Deformations of such constructions may cause significant stresses on the interface between the base and the coat because of the difference in their physical mechanical properties, which leads to the destruction or detachment of the cover. The impact of static or shock loads on the emergence and development of delamination in multilayer constructions has been studied fairly well, but much less is known about destructions of this type under nonstationary (vibrational) loads. The interest in the latter is caused by the fact that even small variable actions may cause the localization of oscillations in a neighborhood of inhomogeneities (such as inclusions, defects, construction elements, etc.) [1] (and lead to the emergence and growth of defects, which strongly affects the reliability and functionality of the whole construction. The possibility of the localization of oscillations near initial delamination and the impact of localization on the growth of the delamination are studied and a model for analyzing conditions under which a detachment zone grows or ceases to grow is suggested. (© 2011 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
96.
Oleg A. Filippov Andrey M. Filin Natalia V. Belkova Viktoria N. Tsupreva Yulia V. Shmyrova Igor B. Sivaev Lina M. Epstein Elena S. Shubina 《Journal of Molecular Structure》2006,790(1-3):114
Interaction of the salt (Ph3PNPPh3)BH3CN with the various OH and NH proton donors in low polar media was studied by variable temperature (200–290 K) IR spectroscopy and theoretically by DFT calculations. The formation of two types of complexes containing non-classical dihydrogen bond to the hydride hydrogen (DHB) and classical hydrogen bond (HB) to nitrogen lone pair was shown in solution. The 1:1 complexes of both types (XHH and XHN) coexist in the presence of equimolar amount of proton donor. The addition of excess XH-acid leads to the increase of the classical HB content and appearance of the 1:2 complexes, where two basic sites work simultaneously. The structure, spectral characteristics, energy and electron redistribution were studied by DFT (B3LYP) method. The comparison DHB parameters of [BH3CN]− with those of the unsubstituted analogue [BH4]− allowed analyzing the electronic effects of the CN group on the basic properties of boron hydride moiety. The electronic influence of the BH3 group on CN−HX hydrogen bond was also established by comparison with the corresponding classical HB to the CN− anion. 相似文献
97.
Sergey V. Bukharov Yulia N. Oludina Roza G. Tagasheva Viktor V. Syakaev Rashid Z. Musin 《Phosphorus, sulfur, and silicon and the related elements》2016,191(7):1069-1074
The synthesis of N-[dimethoxyphosphoryl-(3,5-di-tert-butyl-4-hydroxyphenyl)] methylisatins has been performed by the addition of isatin and 5-butylisatin to the double bond of dimethyl-(3,5-di-tert-butyl-4-oxo-2,5-cyclohexadienylidene)methylphosphonate. Subsequent functionalization of the compounds synthesized with thiosemicarbazide hydrochloride, 3-(3′,5′-di-tert-butyl-4′-hydroxyphenyl)propionic acid hydrazide, and isonicotinic acid. Hydrazide gave isatin derivatives containing several pharmacophore fragments. Each of them has the ability to the increase the antioxidant and biological activities of these compounds. 相似文献
98.
Oleg?G.?Salnikov Danila?A.?Barskiy Dudari?B.?Burueva Yulia?K.?Gulyaeva Bair?S.?Balzhinimaev Kirill?V.?Kovtunov Igor?V.?KoptyugEmail author 《Applied magnetic resonance》2014,45(10):1051-1061
Hydrogenation of propyne to propene over Pd/aluminosilicate fiberglass catalyst in the temperature range 175–350 °C was investigated with the use of parahydrogen-induced polarization (PHIP) technique. Activation energies for both pairwise and non-pairwise H2 addition routes were estimated. It was found that at 175–275 °C the activation energies for hydrogen addition to the triple bond of propyne have similar values (about 60–70 kJ/mol) for both routes of hydrogen addition. At higher temperatures (275–350 °C), the rate constant for pairwise hydrogen addition reaches a maximum value while the rate constant for non-pairwise hydrogen addition continues to increase with increasing temperature. 相似文献
99.
KM Davis BA Mattern JI Pacold T Zakharova D Brewe I Kosheleva RW Henning TJ Graber SM Heald GT Seidler Y Pushkar 《The journal of physical chemistry letters》2012,3(14):1858-1864
The paradigm of "detection-before-destruction" was tested for a metalloprotein complex exposed at room temperature to the high x-ray flux typical of third generation synchrotron sources. Following the progression of the x-ray induced damage by Mn Kβ x-ray emission spectroscopy, we demonstrated the feasibility of collecting room temperature data on the electronic structure of native Photosystem II, a trans-membrane metalloprotein complex containing a Mn(4)Ca cluster. The determined non-damaging observation timeframe (about 100 milliseconds using continuous monochromatic beam, deposited dose 1*10(7) photons/μm(2) or 1.3*10(4) Gy, and 66 microseconds in pulsed mode using pink beam, deposited dose 4*10(7) photons/μm(2) or 4.2*10(4) Gy) is sufficient for the analysis of this protein's electron dynamics and catalytic mechanism at room temperature. Reported time frames are expected to be representative for other metalloproteins. The described instrumentation, based on the short working distance dispersive spectrometer, and experimental methodology is broadly applicable to time-resolved x-ray emission analysis at synchrotron and x-ray free-electron laser light sources. 相似文献
100.
Igor E. Paukov Yulia A. Kovalevskaya Alexei E. Arzamastcev Natalia A. Pankrushina Elena V. Boldyreva 《Journal of Thermal Analysis and Calorimetry》2012,108(1):243-247
Heat capacity of methacetin (N-(4-methoxyphenyl)-acetamide) has been measured in the temperature range 5.8–300 K. No anomalies in the C
p(T) dependence were observed. Thermodynamic functions were calculated. At 298.15 K, the values of entropy and enthalpy are equal
to 243.1 J K−1 mol−1 and 36360 J mol−1, respectively. The heat capacity of methacetin in the temperature range 6–10 K is well fitted by Debye equation C
p = AT
3. The thermodynamic data obtained for methacetin are compared with those for the monoclinic and orthorhombic polymorphs of
paracetamol. 相似文献