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1.
2.
G. Ya. Remennikov I. V. Boldyrev N. A. Kapran L. K. Kurilenko 《Chemistry of Heterocyclic Compounds》1993,29(3):325-329
Using a modification of the Biginelli reaction, we have synthesized 6-methyl- and 1,6-dimethyl-5-nitro-4-phenyl-2-oxo-1,2,3,4-tetrahydropyrimidines. We have studied some of their chemical conversions involving the methyl group on the C(6) atom, the nitrogen atoms of the pyrimidine ring, and the phenyl substituent.Translated from Khimiya Geterosiklicheskikh Soedinenii, No. 3, pp. 388–392, March, 1993. 相似文献
3.
Zubarev DY Boldyrev AI Li X Cui LF Wang LS 《The journal of physical chemistry. A》2005,109(50):11385-11394
Photoelectron spectroscopy and ab initio calculations are used to investigate the electronic structure and chemical bonding of Si5(-) and Si5(2-) in NaSi5(-). Photoelectron spectra of Si5(-) and NaSi5(-) are obtained at several photon energies and are compared with theoretical calculations at four different levels of theory, TD-B3LYP, R(U)OVGF, UCCSD(T), and EOM-CCSD(T), all with 6-311+G(2df) basis sets. Excellent agreement is observed between experiment and theory, confirming the obtained ground-state structures for Si5(-) and Si5(2-), which are both found to be trigonal bipyramid with D3h symmetry at several levels of theory. Chemical bonding in Si5, Si5(-), and Si5(2-) is analyzed using NPA, molecular orbitals, ELF, and NICS indices. The bonding in Si5(2-) is compared with that in the isoelectronic and isostructural B5H5(2-) species, but they are found to differ due to the involvement of electron densities, which are supposed to be lone pairs in the skeletal bonding in Si5(2-). 相似文献
4.
Within the framework of the semiempirical MNDO method, a quantum-chemical study has been made of autolocalization of excited and charged states in even-membered polyynes. The data indicate that the energy of formation of the soliton is 1 eV, and its size is approximately 12 C atoms.Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 1, pp. 97–100, January, 1991. 相似文献
5.
Ab initio calculations of the potential energy surface of LiBeF3 have been performed using the basis set of Roos and Siegbahn. The extremum and saddle points were made more precise with Huzinaga-Dunning basis sets in double-and triple-zeta contractions The “bidentate” structure (symmetry group C2v) is found to have the lowest energy and is much more advantageous than the others, and the LiBeF3 molecule turns out to be rigid with respect to migration of the cation around the anion. The calculated internuclear distances and the energy of complex formation are in agreement with experimental values within 0.03 Å and 2 kcal/mole. The results are compared with similar ab initio data for LiBeH3 and LiNO3. 相似文献
6.
V. A. Drebushchak L. N. Mylnikova T. N. Drebushchak V. V. Boldyrev 《Journal of Thermal Analysis and Calorimetry》2005,82(3):617-626
Summary Ancient ceramic samples (single fragments and different parts of pots, unbroken and repaired; total about 180 samples) dated
from the transitional period of late Bronze to early Iron Age (VIII-VI centuries BC) and early Iron Age (VII-IV centuries
BC) were investigated by thermal analysis, X-ray powder diffraction, petrography, and scanning electron microscopy equipped
with the energy-dispersive X-ray analyzer. In addition to that, to identify the clay sources for the ceramic manufacturing,
about 15 samples of clays and soils found near archeological digs and taken from the mineralogical museum were investigated.
We found out that the calcite content of ceramics is a very informative parameter for the identification of the clay source
for the pottery manufactured at low technological level (low-temperature firing). 相似文献
7.
8.
The influence of phase transition (PT) on the process of thermal development of a latent image arising after X-ray and uv irradiation of ammonium perchlorate (AP) crystals has been studied. Despite the production of a large number of new dislocations accompanying PT, it essentially does not influence the thermal development: The developed image does not smear at PT, remaining as clear as before it. By comparing mirror-symmetric surfaces of cleavage planes of AP crystals, it has been shown that at doses of X-ray and uv irradiation sufficient for obtaining an image, no production of new dislocations was observed in AP crystals. It is suggested that latent image arises due to formation during irradiation of chlorine oxidic products of radiolysis: ClO3, ClO2, and ClO as well as the corresponding ions ClO?, ClO?2, and ClO?3, i.e., initiators of AP low-temperature decomposition. 相似文献
9.
T. O. Zaikova O. I. Lomovsky N. G. Khainovsky V. V. Boldyrev 《Journal of Thermal Analysis and Calorimetry》1989,35(5):1507-1512
During the decomposition of thin layers of copper hypophosphite on a plate, an increased concentration of the active product of the reaction (acid) may be observed near the reactantproduct interface, The acid profile near the interface widens on increase of the decomposition temperature. The profile can also be widened by reducing the efficiency of acid removal to the plate by its preliminary acid saturation. In both cases the rate of interface propagation is increased. The increased reactivity of copper hypophosphite near the interface, and the technological character of the decomposition reaction, are caused by acid diffusion from the reaction product into non-reacted parts of the substance.
Zusammenfassung Während der Zersetzung dünner Schichten Kupferhypophosphit kann in der Umgebung der Reaktand-Reaktionsprodukt Grenzfläche eine erhöhte Konzentration des aktiven Produktes der Reaktion (Säure) beobachtet werden. Die Säurezone in der Umgebung der Grenzfläche wird mit zunehmender Temperatur breiter. Diese Zone kann auch durch Verringern der Wirksamkeit der Säureentfernung in Richtung Träger durch dessen vorangehende Säuresättigung verbreitert werden. In beiden Fallen ist die Geschwindigkeit des Grenzflächenzuwachses erhöht. Die erhöhte Reaktivität von Kupferhypophosphit in der Umgebung der Grenzfläche sowie der technologische Charakter der Zersetzurrgsreaktion wird durch Säurediffusion von den Reaktionsprodukten in noch unreagierte Zonen der Substanzen verursacht.
— , . . , . . .相似文献
10.
V.V. Boldyrev O.I. Lomovsky T.O. Zaikova E.F. Gavrilov 《Journal of solid state chemistry》1984,51(1):127-130
During the topochemical decomposition of ammonium perchlorate and copper hypophosphite an enhanced acid concentration occurs near the reagent-product interface. Concentration profiles of the acid were observed after the treatment of the partially decomposed crystals by indicator solution and by microphotometry. Profiles exhibit the diffusive characteristics. The diffusion coefficient is 10?10 cm2/sec for ammonium perchlorate and 10?9 cm2/sec for copper hypophosphite at 20°C. It is concluded that the variation of the reactivity near the interface is due to the enhanced acid concentration. 相似文献