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21.
Jiatian Chen Le Yang Ying Li Qinghua Hou Lanlan Li Peng Jin 《International journal of quantum chemistry》2019,119(16):e25961
Inorganic planar ring-shape molecules with 4n + 2 π electrons are always the focus of experimental synthesis and theoretical research due to their potential aromaticity and stability. In this work, the whole series of five-membered heterocycle monoanions X nY5-n− (X, Y = group 15 elements; n = 1-4) were thoroughly investigated by means of density functional theory calculations. They all have large formation energies and HOMO-LUMO gap energies, suggesting the potential thermodynamic and kinetic stability. Their aromaticities are comparable to that of typical aromatic hydrocarbons. Their thermal stabilities were firmly established by the ab initio molecular dynamics simulations. As most of them are predicted for the first time, their various spectra were simulated for experimental characterization. Furthermore, we demonstrate that these five-membered cyclic anions can be employed as η5-ligand to construct novel all-inorganic metallocenes, which may serve as the building blocks of low-dimensional nanomaterials. 相似文献
22.
Susana Estopiñá-Durán Liam J. Donnelly Euan B. Mclean Bryony M. Hockin Prof. Alexandra M. Z. Slawin Dr. James E. Taylor 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(15):3950-3956
A combination of pentafluorophenylboronic acid and oxalic acid catalyses the dehydrative substitution of benzylic alcohols with a second alcohol to form new C−O bonds. This method has been applied to the intermolecular substitution of benzylic alcohols to form symmetrical ethers, intramolecular cyclisations of diols to form aryl-substituted tetrahydrofuran and tetrahydropyran derivatives, and intermolecular crossed-etherification reactions between two different alcohols. Mechanistic control experiments have identified a potential catalytic intermediate formed between the aryl boronic acid and oxalic acid. 相似文献
23.
Nonlinear Dynamics - We generalize previously obtained solutions to the generalized nonlinear Schrödinger equation (NLSE) with cubic-quintic nonlinearity and distributed coefficients to obtain... 相似文献
24.
Stadnyk V. Yo. Shchepanskyi P. A. Rudysh M. Ya. Kogut Z. A. 《Journal of Applied Spectroscopy》2021,88(4):831-837
Journal of Applied Spectroscopy - The temperature dependence of the refractive indices of K2SO4 with copper impurity was investigated. It was found that introduction of the copper impurity leads to... 相似文献
25.
In view of immense importance of silylenes and the fact that their properties undergo significant changes on substitution with halogens, here, we have used B3LYP/6-311++G** level of theory to access the effects of 1–4 halogens (X = F, Cl, Br, and I) on four unprecedented sets of cyclopentasilylene-2,4-dienes; with the following formulas: SiC4H3X ( 1 X ), SiC4H2X2 ( 2 X ), SiC4HX3 ( 3 X ), and SiC4X4 ( 4 X ). In going down from F to I, the singlet (s)-triplet (t) energy gap (ΔEs-t, a possible indication of stability), and band gap (ΔEH-L) decrease while nucleophilicity (N), chemical potential (μ), and proton affinity (PA) increase. The overall order of N, μ, and PA for each X is 2 X > 1 X > 3 X > 4 X . Precedence of 2 X over 1 X is attributed to the symmetric cross conjugation in the former. The highest and lowest N are shown by 2 I and 4 F . The trend of divalent angle () for each X is 4 X > 1 X > 3 X > 2 X . The results show that in going from electron withdrawing groups (EWGs) to electron donating groups (EDGs), the ΔEs-t and ΔEH-L decrease while N, μ, and PA increase. Also, rather high N of our scrutinized silylenes may suggest new promising ligands in organometallic chemistry. 相似文献
26.
SPECTRUM-PRESERVING ELEMENTARY OPERATORS ON B(X) 总被引:4,自引:0,他引:4
Hou Jinchuan 《数学年刊B辑(英文版)》1998,19(4):511-516
1.IntroductionLetXbeaninfinitedimensionalcomplexBanachspaceandB(X)theBanachalgebraofallboundedlinearoperatorsonX.ForTEB(X),a(T),asusual,willdenotethespectrumofT.Let4bealinearmapfromB(X)intoitself.4isspectrum-preservingifa(di(T))=a(T)forallTEB(X);4isspectrum-compressingifa(4(T))ga(T)forallTEB(X).Itisclearthatif4isunital(i.e.,ac(I)=I),thenacisspectrum-preserving(spectrum-compressing)ifandonlyif4preservesinvertibilityinbothdirections(preservesinvertibility),i.e.,4(T)isinvertibleifando… 相似文献
27.
在氢化丁苯共聚物13C-NMR谱脂肪碳部分谱带归属的基础上,根据各谱带的主要来源,推导出六个二单元浓度的计算公式。计算出二单元、一单元的相对含量,各结构单元的数均序列长度、嵌段含量和其它结构参数。加氢前后的1H-和13C-NMR谱的组成计算结果基本一致。初步探讨了作为粘度指数改进剂的氢化丁苯共聚物微观结构与性能的关系,为合成提供了依据。 相似文献
28.
Palladium and molybdenum polycrystalline layers (clusters) have been deposited in a stainless steel UHV system onto a layer of alumina (Al2O3). This layer has been prepared by high temperature oxidation of an aluminium layer. The interaction of this system with nitrogen has been investigated at room temperature by an FEM technique. Under these conditions nitrogen spillover from molybdenum to palladium has been observed. 相似文献
29.
V. D. Orlov Z. Kaluski N. P. Borob'eva E. Figas A. A. Tishchenko F. G. Yaremko 《Chemistry of Heterocyclic Compounds》1994,30(8):964-971
We have measured the PMR spectra of 5, 7-diaryl-1, 4-diazabicyclo[4. ].O]hept-4-enes. We have studied the structure of the 5-(4-nitrophenyl)-7-phenyl derivative by x-ray diffraction. We show that the six-membered heterocycle has the half-chair form. The 6-H and 7-H protons of the aziridine ring are trans, while the 7-aryl is exo relative to the six-membered ring. Introduction of substituents into the aromatic ring has practically no effect on the geometry of the bicycle.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 8, pp. 1117–1124, August, 1994.For Communication 11, see [1]. 相似文献
30.