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101.
Pengjin Qin Li-An Wang Prof. Joseph M. O'Connor Prof. Kim K. Baldridge Yifan Li Burak Tufekci Jiyue Chen Prof. Arnold L. Rheingold 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(41):18114-18121
Triene 6π electrocyclization, wherein a conjugated triene undergoes a concerted stereospecific cycloisomerization to a cyclohexadiene, is a reaction of great historical and practical significance. In order to circumvent limitations imposed by the normally harsh reaction conditions, chemists have long sought to develop catalytic variants based upon the activating power of metal–alkene coordination. Herein, we demonstrate the first successful implementation of such a strategy by utilizing [(C5H5)Ru(NCMe)3]PF6 as a precatalyst for the disrotatory 6π electrocyclization of highly substituted trienes that are resistant to thermal cyclization. Mechanistic and computational studies implicate hexahapto transition-metal coordination as responsible for lowering the energetic barrier to ring closure. This work establishes a foundation for the development of new catalysts for stereoselective electrocyclizations. 相似文献
102.
Marisa C. Oliveira Renan A. P. Ribeiro Elson Longo Mauricio R. D. Bomio Sergio R. de Lázaro 《International journal of quantum chemistry》2020,120(22):e26368
The structural, electronic, and vibrational properties of two leading representatives of the Zn-based spinel oxides class, normal ZnX2O4 (X = Al, Ga, In) and inverse Zn2MO4 (M = Si, Ge, Sn) crystals, were investigated. In particular, density functional theory (DFT) was combined with different exchange-correlation functionals: B3LYP, HSE06, PBE0, and PBESol. Our calculations showed good agreement with the available experimental data, showing a mean percentage error close to 3% for structural parameters. For the electronic structure, the obtained HSE06 band-gap values overcome previous theoretical results, exhibiting a mean percentage error smaller than 10.0%. In particular, the vibrational properties identify the significant differences between normal and inverse spinel configurations, offering compelling evidence of a structure-property relationship for the investigated materials. Therefore, the combined results confirm that the range-separated HSE06 hybrid functional performs the best in spinel oxides. Despite some points that cannot be directly compared to experimental results, we expect that future experimental work can confirm our predictions, thus opening a new avenue for understanding the structural, electronic, and vibrational properties in spinel oxides. 相似文献
103.
Kislitsin A. A. Drachuk A. O. Molokitina N. S. Podenko L. S. 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2020,94(2):405-411
Russian Journal of Physical Chemistry A - The kinetics of methane hydrate formation in “dry water” is studied using a diffusion model (the well-known modified shrinking core model). An... 相似文献
104.
Rozhkov A. V. Sboychakov A. O. Khokhlov D. A. Rakhmanov A. L. Kugel K. I. 《JETP Letters》2020,112(11):725-733
JETP Letters - Studies of a recently suggested mechanism for the stabilization of half-metallic states in doped systems with the nesting of Fermi surface sheets are briefly reviewed. The... 相似文献
105.
ABSTRACT A new density functional for the study of associating inhomogeneous fluids based on Wertheim's first-order thermodynamic perturbation theory is presented and compared to the most currently used associating density functionals. This functional is developed using the weighted density approximation in the range of association of hard spheres. We implement this functional within the framework of classical density functional theory together with modified fundamental measure theory to account for volume exclusion of hard spheres. This approach is tested against molecular simulations from literature of pure associating hard spheres and mixtures of non-associationg and associating hard spheres with different number of bonding sites close to a hard uniform wall. Furthermore, we compare and review our results with the performance of associating functionals from literature, one based on fundamental measure theory and the inhomogeneous version of Wertheim's perturbation theory. Results obtained with classical DFT and the three functionals show excellent agreement with molecular simulations in systems with one hard wall. For the cases of small pores where only one or two layers of fluid are allowed discrepancies between results with classical DFT and molecular simulations were found. 相似文献
106.
Optics and Spectroscopy - The design of neutral nonpolarizing interference systems formed on the face of one of the two prisms that are components of an optical element in the form of a cube is... 相似文献
107.
Natalie Hell Peter Beiersdorfer Gregory V. Brown Megan E. Eckart Richard L. Kelley Caroline A. Kilbourne Maurice A. Leutenegger Thomas E. Lockard F. Scott Porter Jörn Wilms 《X射线光谱测定》2020,49(1):218-233
X-ray astronomy and ground-based atomic physics have a long history of fruitful collaboration: Sound understanding of the underlying atomic physics is the key to reliable interpretation of the spectra from celestial sources; conversely, astronomical spectra have been used to benchmark and advance atomic physics. This interplay is about to become even more important as we enter a new era of high-resolution X-ray astrophysics with large effective collection area. Although high-resolution observations with the gratings on the Chandra and XMM-Newton observatories continue to drive new science, upcoming planned and proposed missions will open up new discovery space in the near future that is currently challenging to access: high-resolution spectroscopy on extended sources, in the Fe K band, and on short time scales. This review summarizes open questions in these areas and the design parameters for the Hitomi, XRISM, Athena, and Arcus observatories. The expected high quality of spectra taken with these observatories puts new constraints on the accuracy of atomic reference data required to take full advantage of the diagnostic potential of these spectra. 相似文献
108.
109.
Komolov A. S. Lazneva E. F. Gerasimova N. B. Sobolev V. S. Panina Yu. A. Pshenichnyuk S. A. Asfandiarov N. L. Handke B. 《Physics of the Solid State》2020,62(7):1245-1250
Physics of the Solid State - The formation of unoccupied electronic states and the boundary potential barrier during thermal deposition of tetracyanoquinodimethane (TCNQ) films to 7 nm in thickness... 相似文献
110.
We fabricate Sm-doped Ca3Co4O9+δ(CCO)bulk materials in magnetic field during both processes of chemical synthesis and cold pressing.The structure and electrical performance of the samples are investigated.With the increasing Sm concentration,the electrical conductivity 1/ρ decreases and the Seebeck coefficientαincreases.As a result,the power factor(PF=α^2/ρ)is raised slightly.After applying magnetic field,the extent of texture,grain size and density of all the bulk materials are improved obviously,thereby an enhanced electrical conductivity can be gained.Additionally,the degeneracy of Co^4+ state in the CoO2 layer of CCO is also increased as the magnetic field is used in the preparing process,which results in an enhancedα.The Ca2.85Sm0.15Co4O9+δ prepared in magnetic field shows the largest power factor(0.20 mW·m^-1·K^-2 at 1073 K). 相似文献