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181.
E. G. Atavin L. V. Khristenko B. V. Lokshin S. Samdal S. V. Kirpichenko L. V. Vilkov 《Journal of Structural Chemistry》2005,46(3):422-430
The 3,3-dimethyl-3-silathiane molecule was studied by gas-phase electron diffraction and vibrational spectroscopy. The initial geometrical parameters and the force field were calculated by the B3LYP/6-311+G** method; the vibrational amplitudes of atomic pairs and vibrational corrections were calculated using the scaled B3LYP/6-311+G** force field. The molecular conformation was found to be a distorted chair with structural parameters close to the expected ones. 相似文献
182.
Dorofeeva OV Ferenets AV Karasev NM Vilkov LV Oberhammer H 《The journal of physical chemistry. A》2008,112(22):5002-5009
3,5-Difluoronitrobenzene (3,5-DFNB) and 2,6-difluoronitrobenzene (2,6-DFNB) have been studied by gas-phase electron diffraction (GED), MP2 ab initio, and by B3LYP density functional calculations. Refinements of r h1 and r e static and r h1 dynamic GED models were carried out for both molecules. Equilibrium r e structures were determined using anharmonic vibrational corrections to the internuclear distances ( r e - r a) calculated from B3LYP/cc-pVTZ cubic force fields. 3,5-DFNB possesses a planar structure of C 2 v symmetry with the following r e values for bond lengths and bond angles: r(C-C) av = 1.378(4) A, r(C-N) = 1.489(6) A, r(N-O) = 1.217(2) A, r(C-F) = 1.347(5) A, angleC6-C1-C2 = 122.6(6) degrees , angleC1-C2-C3 = 117.3(3) degrees , angleC2-C3-C4 = 123.0(3) degrees , angleC3-C4-C5 = 116.9(6) degrees , angleC-C-N = 118.7(3) degrees , angleC-N-O = 117.3(4) degrees , angleO-N-O = 125.5(7) degrees , angleC-C-F = 118.6(7) degrees . The uncertainties in parentheses are three times the standard deviations. As in the case of nitrobenzene, the barrier to internal rotation of the nitro group in 3,5-DFNB, V 90 = 10 +/- 4 kJ/mol, is substantially lower than that predicted by quantum chemical calculations. The presence of substituents in the ortho positions force the nitro group to rotate about the C-N bond, out of the plane of the benzene ring. For 2,6-DFNB, a nonplanar structure of C 2 symmetry with a torsional angle of phi(C-N) = 53.8(14) degrees and the following r e values for structural parameters was determined by the GED analysis: r(C-C) av = 1.383(5) A, r(C-N) = 1.469(7) A, r(N-O) = 1.212(2) A, r(C-F) = 1.344(4) A, angleC6-C1-C2 = 118.7(5) degrees , angleC1-C2-C3 = 121.2(2) degrees , angleC2-C3-C4 = 119.0(2) degrees , angleC3-C4-C5 = 121.1(4) degrees , angleC-C-N = 120.6(2) degrees , angleC-N-O = 115.7(4) degrees , angleO-N-O = 128.6(7) degrees , angleC-C-F = 118.7(5) degrees . The refinement of a dynamic model led to barriers V 0 = 16.5 +/- 1.5 kJ/mol and V 90 = 2.2 +/- 0.5 kJ/mol, which are in good agreement with values predicted by B3LYP/6-311++G(d,p) and MP2/ cc-pVTZ calculations. The values of C-F bond lengths are similar in both molecules. This is in contrast to the drastic shortening of the C-F bond in the ortho position in 2-fluoronitrobenzene compared to the C-F bond length in the meta and para position in 3- and 4-fluoronitrobenzene observed in an earlier GED study. 相似文献
183.
Pudikov D. A. Zhizhin E. V. Vishniakova A. A. Vilkov O. Yu. Vladimirov G. G. 《Physics of the Solid State》2017,59(12):2476-2480
The possibility of formation of an ordered silicene-like structure on Au/W(110) surface has been considered using angle-resolved photoelectron spectroscopy and X-ray photoelectron spectroscopy. It is shown that the addition of silicon atoms results in a considerable distortion of the electron structure of the initial substrate, and the resulting electron structure cannot be attributed to silicene. The configuration of reflections in the low energy electron diffraction pattern indicates the formation of two-dimensional ordered silicon structures with a large number of multidirectional domains.
相似文献184.
Vilkov E. A. Shavrov V. G. Shevyakhov N. S. 《Radiophysics and Quantum Electronics》2001,44(8):656-667
Using Galileo's transformation for moving to the rest frame of the Bloch wall in the exchange-free magnetostatic approximation, we obtain the dispersion relation for a shear surface wave guided by a moving 180-degree domain boundary of a ferromagnetic crystal. It is found that the motion of the domain boundary has the orienting action on the wave normal of the shear surface wave and significantly changes the spectrum of forward-propagating waves in the frequency band below the scattered-field ferromagnetic resonance. 相似文献
185.
186.
187.
E. A. Vilkov 《Physics of the Solid State》2009,51(2):343-350
The interaction of electroacoustic waves with a periodic domain structure formed in a tetragonal ferroelectric by a finite
number of uniformly moving 180° domain walls is considered in the quasi-static approximation. It is established that the inclusion
of the domain-wall motion leads to a significant modification of the reflectance spectra of electroacoustic waves according
to the number, intensity, and location of the Bragg reflectance peaks. 相似文献
188.
189.
Dominika Jacková Miroslava Martinková Jozef Gonda Mária Vilková Martina Bago Pilátová Peter Takáč 《Tetrahedron: Asymmetry》2017,28(9):1175-1182
The stereoselective synthesis of two broussonetine analogues 14·HCl and ent-14·HCl with differing stereochemistry of the polyhydroxylated pyrrolidine core and a simple C13 alkyl fragment has been achieved. For their construction, the known oxazolidinones 15 and 16 were chosen as appropriate advanced scaffolds. The common hydrophobic side chain was incorporated at an early stage of the synthesis through Grubbs’ cross metathesis chemistry. The required pyrrolidine skeleton was then formed by the cyclization of open chain intermediates 17 and 18. Four synthesized compounds were screened in vitro for antiproliferative/cytotoxic activity against six cancer cell lines by MTT assay. Compounds 14·HCl (HeLa and A-549) and ent-14·HCl (Caco-2 and Jurkat) showed comparable or higher potency than conventional anticancer agent cisplatin on at least two evaluated cancer cells, respectively. 相似文献
190.