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1.
Quantum chemical study of the appearance of the “α-effect” in35Cl NQR spectra of chloromethylsilanes
We consider the connection between the electron distribution in ClCH2MX1X2X3 molecules (M = C, Si) calculated by the CNDO/2 method and the experimental35Cl NQR frequencies. We show that the ratio of the NQR frequencies for chloromethylsilanes and their organic analogs can be explained on the basis of ideas concerning the totality of induction and conjugation effects influencing the population of the orbital of the chlorine atom which participates in formation of the C-Cl bond.Translated from Teoreticheskaya i Eksperimental'naya Khimiya, Vol. 26, No. 2, pp. 241–244, March–April, 1990. 相似文献
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V. G. Avakyan L. E. Gusel’nikov S. L. Gusel’nikov V. F. Sidorkin 《Russian Chemical Bulletin》2005,54(9):2013-2022
The effect of the nature of substituents at sp2-hybridized silicon atom in the R2Si=CH2 (R = SiH3, H, Me, OH, Cl, F) molecules on the structure and energy characteristics of complexes of these molecules with ammonia, trimethylamine,
and tetrahydrofuran was studied by the ab initio (MP4/6-311G(d)//MP2/6-31G(d)+ZPE) method. As the electronegativity, χ, of the substituent R increases, the coordination bond
energies, D(Si← N(O)), increase from 4.7 to 25.9 kcal mol−1 for the complexes of R2Si=CH2 with NH3, from 10.6 to 37.1 kcal mol−1 for the complexes with Me3N, and from 5.0 to 22.2 kcal mol−1 for the complexes with THF. The n-donor ability changes as follows: THF ≤ NH3 < Me3N. The calculated barrier to hindered internal rotation about the silicon—carbon double bond was used as a measure of the
Si=C π-bond energy. As χ increases, the rotational barriers decrease from 18.9 to 5.2 kcal mol−1 for the complexes with NH3 and from 16.9 to 5.7 kcal mol−1 for the complexes with Me3N. The lowering of rotational barriers occurs in parallel to the decrease in D
π(Si=C) we have established earlier for free silenes. On the average, the D
π(Si=C) energy decreases by ∼25 kcal mol−1 for NH3· R2Si=CH2 and Me3N·R2Si=CH2. The D(Si←N) values for the R2Si=CH2· 2Me3N complexes are 11.4 (R = H) and 24.3 kcal mol−1 (R = F). sp2-Hybridized silicon atom can form transannular coordination bonds in 1,1-bis[N-(dimethylamino)acetimidato]silene (6). The open form (I) of molecule 6 is 35.1 and 43.5 kcal mol−1 less stable than the cyclic (II, one transannular Si←N bond) and bicyclic (III, two transannular Si←N bonds) forms of this molecule, respectively. The D(Si←N) energy for structure III was estimated at 21.8 kcal mol−1.
Dedicated to Academician N. S. Zefirov on the occasion of his 70th birthday.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1952–1961, September, 2005. 相似文献
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V. A. Baranov M. A. Baturitskii A. Van der Schaaf N. P. Kravchuk A. S. Korenchenko S. M. Korenchenko N. A. Kuchinskiy P. Robmann V. V. Sidorkin V. S. Smirnov N. V. Khomutov S. N. Shkarovskiy 《Physics of Particles and Nuclei Letters》2012,9(2):168-171
The PEN collaboration carries out a precision measurement of the ??+ ?? e +?? decay branching ratio at the Paul Scherrer Institute (PSI, Switzerland). A special mini time-projection chamber (mTPC) has been developed for registration of particles in the pion beam. The chamber contains 14 × 10?3 g/cm2 of matter on the particle path. The chamber was successfully used during one-year-long run. Design and characteristics of the mTPC are described. 相似文献
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S. D. Milovidova A. S. Sidorkin O. V. Rogazinskaya A. A. Sidorkin 《Crystallography Reports》2002,47(5):812-814
The unipolar state of a chromium-and L, α-alanine-doped ferroelectric triglycine sulfate (TGS) crystal has been studied. The experimental data on the distribution of internal bias fields with respect to a seed are considered. The possible mechanisms of the formation of an internal bias field during the growth of TGS crystals with a low impurity concentration are considered. 相似文献
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A. S. Sidorkin L. P. Nesterenko A. L. Smirnov G. L. Smirnov S. V. Ryabtsev A. A. Sidorkin 《Physics of the Solid State》2008,50(11):2157-2163
The fatigue of lead titanate and lead zirconate titanate ferroelectric thin films, i.e., a change in the polarization as a function of the number of switching cycles in an external electric field, is investigated experimentally. The threshold numbers of switching cycles are determined to be 1010–1011 for the lead titanate films and 109–1010 for the lead zirconate titanate films. It is shown that a change in the temperature does not substantially affect the threshold number of switching cycles at which the switched polarization decreases drastically. However, an increase in the external field strength leads to a noticeable decrease in the threshold number of switching cycles. The process of fatigue is accompanied by an increase in the coercive field and the internal bias field. It is established that, as the number of switching cycles increases, the internal bias field changes more significantly as compared to the coercive field. The absence of a change in the phase composition in repeatedly switched samples indicates that the fatigue processes have a nonchemical nature. The anomaly observed in the frequency dependence of the permittivity in the frequency range 106–107 Hz due to the domain structure disappears after multiple switching cycles. This suggests that the observed fatigue phenomenon has a domain nature. 相似文献