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排序方式: 共有132条查询结果,搜索用时 218 毫秒
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ValeryN. Kalinin IgorV. Shishkov SergeyK. Moiseev ElviraE. Shults GenrikhA. Tolstikov NataliaI. Sosnina PavelV. Petrovskii KonstantinA. Lyssenko Helmut Schmidhammer 《Helvetica chimica acta》2006,89(5):861-869
In a search for starting materials for the preparation of 7,8‐fused morphine alkaloid derivatives, 8‐[(1E‐2‐phenylethenyl]codeinone dimethyl ketal ( 4 ) and 8‐[(1E‐2‐phenylethenyl]codeine ( 5 ) were prepared. These dienes were used as substrates in the Diels–Alder reactions. Compound 5 formed the ‘normal’ adduct 12 with N‐phenylmaleimide, while compound 4 behaved in reactions with dienophiles as the ‘masked’ diene 11 , a 8‐[(1E)‐2‐phenylethenyl]‐substituted thebaine, yielding the corresponding 19‐substituted 6,14‐endo‐etheno‐6,7,8,14‐tetrahydrothebaines. Specifically, reaction of 4 with methyl vinyl ketone gave rise to 19‐[(1E)‐phenylethenyl]thevinone ( 14 ) whose structure was elucidated by an X‐ray diffraction analysis. The thebaine derivative 11 was also prepared from 4 . 相似文献
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The structural parameters of 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX), (CH2NNO2)3, 1,3-dinitro-1,3-diazacyclopentane (DDCP), CH2(CH2NNO2)2, andN-nitropyrrolidine (NP), (CH2)4NNO2, have been determined by electron diffraction.The six-membered ring of RDX has a chair form with axial positions of the nitro groups and close to planar bond geometry of the amine nitrogen atoms. The overallC
3 symmetry of the molecule is in agreement with the experimental data.The conformation of the five-membered ring in DDCP is a half-chair ofC
2 symmetry, while that in NP is an envelope ofC
S symmetry. The nitro groups are in equatorial positions in both molecules. The conformations of pyrrolidine and imidazolidine cycles show interesting features.The pyramidal geometry of the amine nitrogen atom bonds flattens in going from pyrrolidine andN-chloropyrrolidine to NP and DDCP and then to RDX and to dimethylnitramine (DMNA), (CH3)2NNO2. 相似文献
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Olga?V.?DorofeevaEmail author Igor?F.?Shishkov Lev?V.?Vilkov István?Hargittai 《Structural chemistry》2005,16(6):617-628
The conformational composition of gaseous MTMNB and the molecular structures of the rotational forms have been studied by
electron diffraction at 130∘C aided by results from ab initio and density functional theory calculations. The conformational potential energy surface
has been investigated by using the B3LYP/6-31G(d,p) method. As a result, six minimum-energy conformers have been identified.
Geometries of all conformers were optimized using MP2/6-31G(d,p), B3LYP/6-31G(d,p), and B3LYP/cc-pVTZ methods. These calculations
resulted in accurate geometries, relative energies, and harmonic vibrational frequencies for all conformers. The B3LYP/cc-pVTZ
energies were then used to calculate the Boltzmann distribution of conformers. The best fit of the electron diffraction data
to calculated values was obtained for the six conformer model, in agreement with the theoretical predictions. Average parameter
values (ra in angstroms, angle α in degrees, and estimated total errors given in parentheses) weighted for the mixture of six conformers
are r(C–C) = 1.507(5), r(C–C)ring, av = 1.397(3), r(C–S)av = 1.814(4), r(C–N) = 1.495(4), r(N–O)av = 1.223(3), ∠(C–C–C)ring = 116.0–122.5, ∠ C6–C4–C7 = 118.2(4), ∠ C–C–S = 113.6(6), ∠ C–S–C = 98.5(12), ∠ N–C–C4 = 121.9(3), ∠(O–N–C)av = 116.8(3), ∠ O–N–O = 127.0(4). Torsional angles could not be refined. Theoretical B3LYP/cc-pVTZ torsional angles for the
rotation about C–N bond, φC−N, were found to be 30.5–36.5∘ for different conformers. As to internal rotation about C–C and C–S bonds, values of φC−C = 68–118∘ and φC−S = 66–71∘ were obtained for the three most stable conformers with gauche orientation with respect to these bonds.
Some conclusions of this work were presented in a short communication in Russ. J. Phys. Chem. 2005, 79, 1701. 相似文献
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S. Yu. Shishkov 《Theoretical and Mathematical Physics》1992,91(3):634-641
Some aspects of the Hamiltonian formalism for the dynamics of an inhomogeneous incompressible fluid relating to methods of calculating the Poisson brackets in definite problems are considered. As an example, the Poisson bracket of local velocities is calculated. The computational technique is based on the method of -compensators. It is shown that a previously established expression for this Poisson bracket can indeed be obtained from the general expression for {F, G} by the -compensator method.I. V. Kurchatov Institute of Atomic Energy, Moscow. Translated from Teoreticheskaya i Matematicheskaya Fizika, Vol. 91, No. 3, pp. 440–451, June, 1992. 相似文献
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O. V. Malyshkina M. Yu. Gavalyan G. S. Shishkov I. A. Kaplunov A. I. Kolesnikov N. V. Aidinyan 《Physics of the Solid State》2016,58(11):2367-2372
The study of the thermal characteristics of bulk nonferroelectric materials with low heat conductivity coefficient by the pyroelectrical rectangular thermal wave is shown to need the solution of the problem of the thermal conductivity for a three-layer system. The thermal characteristics of a paratellurite crystal with various crystallographic directions were studied. The heat conductivity coefficient is found to depend on the crystallographic direction. 相似文献
9.
E. N. Bogacheva A. A. Dolgov A. L. Chulichkov A. V. Shishkov 《Russian Journal of Physical Chemistry B, Focus on Physics》2012,6(4):538-542
The tritium planigraphy method is based on the nonselective substitution of radioactive isotope tritium for hydrogen in hydrocarbon fragments of molecules by means of a chemical reaction involving hot tritium atoms. Data on the steric accessibility of the system components (macromolecules in the complex, amino acid residues, and even individual atomic groups of macromolecules) characterize the structure of the object. The method, applicable to substances in different phase states, has no restrictions on the molecular weight of the target. Tritium planigraphy, used equally successfully in both crystals and solutions, makes it possible to study fine changes in the structure. The main results of studies of the structure of nanosized biocompexes by tritium planigraphy are presented. 相似文献
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