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2.
《Tetrahedron letters》2019,60(24):1582-1586
Rh(II)-catalyzed decomposition of certain cyclic α-diazocarbonyl compounds in the presence of cyclic ethers has been shown to give bicyclic ring expansion products. These are thought to arise from a [1,4]-alkyl shift toward the carbonyl oxygen atom and are in contrast with the recently observed spirocyclic products of a Stevens-type [1,2]-alkyl shift within the postulated oxonium ylide intermediate. Quantum chemical calculations performed at the B3LYP/6-31G* level of theory showed that the former reaction pathway (toward fused bicycles) is kinetically preferred. 相似文献
3.
DING Bin-Gang ZHANG Da-Li LU Ding-Hui 《理论物理通讯》2006,46(1):113-118
We calculate the binding energies of Ni, Cu, Xe, Cs, Pt, Au, Np, Pu isotope chains using two interaction parameter sets NL-3 and NL-Z, and compared the relative errors of the even-even nuclei with those of odd-even nuclei and odd-odd nuclei. We find that the errors of binding energy of odd-even and odd-odd nuclei are not bigger than the one of even-even nuclei. The result shows that comparing with even-even nuclei, there is no systematic error and approximation in the calculations of the binding energy of odd-even and odd-odd nuclei with relativistic mean-field theory. In addition, the result is explained theoretically. 相似文献
4.
GU Bai-Ping REN Zhong-Zhou 《理论物理通讯》2005,44(2):337-342
The Dirac optical potential for p-^14 Be elastic scattering is evaluated by the relativistic impulse approximation. Each of the real part and the imaginary part of the potential shows a pronounced “long tail” for the proton elastic scattering from halo nucleus ^14Be compared with the potentials for proton scattering from its adjacent nuclei ^12C and ^16O, which do not have halo structures.This kind of “long tail” phenomenon suggests another signature for halo nuclei. 相似文献
5.
Lígia M. Rodrigues 《Tetrahedron》2004,60(40):8929-8936
Tetrapeptides containing one of a set of four different α,α-dialkyl glycines at the C-terminus were synthesized by conventional methods in solution and their conformational behavior investigated by 1H NMR spectroscopy in connection with molecular mechanics calculations. The results were consistent with conformations stabilized by a γ-turn in the case of compounds with alkyl groups larger than methyl, while the corresponding Aib derivative did not exhibit intramolecular hydrogen bonding. 相似文献
6.
Mattias Edn Jekabs Grins Zhijian Shen Zheng Weng 《Journal of magnetic resonance (San Diego, Calif. : 1997)》2004,169(2):1
Using enhancement of the 27Al central-transition magnetization by applying RAPT prior to 27Al → 29Si cross-polarization, we demonstrate fast acquisition of 29Si one-dimensional MAS and two-dimensional 27Al–29Si HETCOR spectra on a new sialon phase Ba2Al3Si9N13O5. 相似文献
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F.Oner R.A.Mamedoy 《理论物理通讯》2002,37(3):327-330
Behavior of the Coulomb energy difference for light nuclei is explained in terms of the different values of the average Coulomb interaction between two particles.Coulomb energy difference according to shell model of light mirror nuclei in the Coulomb and exchange integrals in the formula can be explained with exponential-type wavefunctions.In this study,using the one-center expansion of exponential-type wavefunctions in terms of Slater-type orbitals with the same center,we derived formula for Coulomb energy difference of light mirror nuclei. 相似文献
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Zhijun Yi Tingyu LiuQiren Zhang Yuanyuan Sun 《Journal of Electron Spectroscopy and Related Phenomena》2006
The electronic structures of PbWO4 crystals containing F type color centers with the lattice structure optimized are studied within the framework of the fully relativistic self-consistent Direc–Slater theory, using a numerically discrete variational (DV-Xα) method. The calculated results show that F and F+ centers have donor energy level in forbidden band. Their optical transition energy are 1.84 eV, 2.21 eV, respectively, which corresponds to the 680 nm, 550 nm absorption bands. It predicts that the 680 nm, 550 nm absorption bands originate form the F and F+ centers in PbWO4 crystals. 相似文献