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1.
Methylthio- (MTE) and bis-methylthioethyne (BMTE) molecules are calculated by the SCF MO method (geometry optimization, basis
set 6–31G*/MP2). The calculated internal rotation barriers of methyl groups are 7.12 kJ/lmole for MTE and 12.86 kJ/mole for
BMTE (both groups are simultaneously rotated). The s-gosh-orientation of the thiomethyl fragments corresponds to a stable
conformation of BMTE. The estimated values of the s-cis- and s-trans-barriers of mutual rotation of SCH3 groups about the axis of the C≡C bond are 13.61 and 12.54 kJ/mole, respectively. Conformationally sensitive MOs and vibration
frequencies are established. An analysis of the experimental IR absorption and Raman spectra and the calculated vibrational
spectrum makes it possible to conclude that in the liquid phase the BMTE molecules also have an s-gosh-conformation.
Translated fromZhumal Strukturnoi Khimii, Vol. 39, No. 4, pp. 602–609, July–August, 1998. 相似文献
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Ab initio quantum chemical calculations of the divinylacetylene molecule with different mutual orientations of vinyl groups
are carried out using the 6–31G*/MP2 basis set. The torsional potential is approximated by a Fourier series. It is shown that
the second term of the series dominates. The enthalpies of the cis- and trans-isomers are nearly equal; the maximum corresponds
to the gosh-orientation (180.4 cm−1 with respect to the cis-form). The vibrational spectra of the compounds with cis-, gosh-, and trans-orientations of vinyl
groups are analyzed based on the ab initio calculations. It is concluded that the experimental data available in the literature
agree with the hypothesis that divinylacetylene exists as cis- and trans-isomers.
Translated fromZhumal Strukturnoi Khimii, Vol. 39, No. 4, pp. 610–617, July–August, 1998. 相似文献
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AA Yan LI Kai CAO ZhongHua & HU WenRui Key Laboratory of Microgravity 《中国科学:物理学 力学 天文学(英文版)》2011,(2)
The dependency of the critical Marangoni number on the geometrical aspect ratio of the floating half zone is essential to predict the onset of oscillatory thermocapillary convection.The experimental studies in the microgravity conditions on floating half zones of several centimeters in diameter have predicted that the critical Marangoni number increases with the increasing aspect ratio,and the terrestrial experimental studies have predicted the contradictory conclusion for floating half zones of several mil... 相似文献
6.
Non-Gravitational Effects with Density-Matching in Evaluating the Influence of Sedimentation on Colloidal Coagulation 下载免费PDF全文
The method of density matching between the solid and liquid phases is often adopted to effectively eliminate the effect of sedimentation of suspensions in studies on dynamic behaviour of a colloidal system. However, the associated changes in the solvent composition may bring side effects to the properties investigated and therefore might lead to a faulty conclusion if the relevant correction is not made. To illustrate the importance of this side effect, we present an example of the sedimentation influence on the coagulation rate of suspensions of 2μm (diameter) polystyrene. The liquid mixtures, in the proper proportions of water (H2O), deuterium oxide (D2O) and methanol (MeOH) as the liquid phase, density-matched and unmatched experiments are performed. Besides the influence of viscosity, the presence of methanol in solvent media, used to enhance the sedimentation effect, causes significant changes (reduction) in rapid coagulation rates compared to that in pure water. Without the relevant corrections for those non-gravitational factors it seems that gravitational sedimentation would retard the coagulation. The magnitude of the contribution from the non-gravitational factor is quantitatively determined, making the relevant correction possible. After necessary the influence of the sedimentation on coagulation rates at corrections for all factors, our experiments show that the initial stage of the coagulation is not observable. 相似文献
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The well known phenomenon of the increase of Tc of YBCO after slow cooling or low temperature annealing without change of the oxygen content, was found also for the YBCO like tetragonal superconductors of (CaxLa1−x)(LauBa1−u)2Cu3Oy (this compound has been previously denoted as CLBLCO, CLBCO or CaLaBaCuO). It has been observed at 150 and 100 °C for oxygen underdoped, optimally- and overdoped ceramics. The products retain their tetragonal unit cells. The possible reasons of this phenomenon are discussed. 相似文献
10.
We discuss the notion of spin squeezing considering two mutually exclusive classes of spin-s states, namely, oriented and non-oriented states. Our analysis shows that the oriented states are not squeezed while non-oriented
states exhibit squeezing. We also present a new scheme for construction of spin-s states using 2s spinors oriented along different axes. Taking the case of s=1, we show that the ‘non-oriented’ nature and hence squeezing arise from the intrinsic quantum correlations that exist among
the spinors in the coupled state. 相似文献