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71.
Réka Mokrai Jamie Barrett Dr. David C. Apperley Dr. Andrei S. Batsanov Dr. Zoltán Benkő Dr. Dominikus Heift 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(16):4017-4024
To study pnictogen bonding involving bismuth, flexible accordion-like molecular complexes of the composition [P(C6H4-o-CH2SCH3)3BiX3], (X=Cl, Br, I) have been synthesised and characterised. The strength of the weak and mainly electrostatic interaction between the Bi and P centres strongly depends on the character of the halogen substituent on bismuth, which is confirmed by single-crystal X-ray diffraction analyses, DFT and ab initio computations. Significantly, 209Bi–31P through-space coupling (J=2560 Hz) is observed in solid-state 31P NMR spectra, which is so far unprecedented in the literature, delivering direct information on the magnitude of this pnictogen interaction. 相似文献
72.
Mawlood Mohammad N. Potapov Andrei Yu. Vandyshev Dmitriy Yu. Shikhaliev Khidmet S. Potapov Mikhail А. Ledenyova Irina V. Kosheleva Evgeniya А. 《Chemistry of Heterocyclic Compounds》2019,55(11):1075-1079
Chemistry of Heterocyclic Compounds - Condensation of 1H-1,2,4-triazolo-5-diazonium salts with 1,3-cyclohexanedione, accompanied by cascade processes of cyclization and oxidative aromatization,... 相似文献
73.
Iurato Giuseppe Khrennikov Andrei Yu. 《P-Adic Numbers, Ultrametric Analysis, and Applications》2020,12(1):68-71
p-Adic Numbers, Ultrametric Analysis and Applications - This comment is aimed to point out that the recent work due to H. Kim, J-Y. Moon, G. A. Mashour and U. Lee ([22]), in which the clinical and... 相似文献
74.
Dr. Lidia A. Maslovskaya Dr. Andrei I. Savchenko Prof. Elizabeth H. Krenske Dr. Sharon Chow Tina Holt Dr. Victoria A. Gordon Dr. Paul W. Reddell Carly J. Pierce Prof. Peter G. Parsons Prof. Glen M. Boyle Prof. Andrei G. Kutateladze Prof. Craig M. Williams 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(51):11862-11867
Structurally unique halimanes EBC-232 and EBC-323, isolated from the Australian rainforest plant Croton insularis, proved considerably difficult to elucidate. The two diastereomers, which consist an unusual oxo-6,7-spiro ring system fused to a dihydrofuran, were solved by unification and consultation of five in silico NMR elucidation and prediction methods [i.e., ACDLabs, olefin strain energy (OSE), DP4, DU8+ and TD DFT CD]. Structure elucidation challenges of this nature are prime test case examples for empowering future AI learning in structure elucidation. 相似文献
75.
Dr. Miguel Cortijo Dr. Ángela Valentín-Pérez Dr. Andrei Rogalev Dr. Fabrice Wilhelm Dr. Philippe Sainctavit Dr. Patrick Rosa Dr. Elizabeth A. Hillard 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(59):13363-13366
An original method for determining the handedness of individual non-centrosymmetric crystals in a mixture using a tightly-focused, circularly polarized X-ray beam is presented. The X-ray natural circular dichroism (XNCD) spectra recorded at the metal K-edge on selected crystals of [Δ-M(en)3](NO3)2 and [Λ-M(en)3](NO3)2 (M=CoII, NiII) show extrema at the metal pre-edge (7712 eV for Co, 8335 eV for Ni). A mapping of a collection of some 220 crystals was performed at the respective energies by using left and right circular polarizations. The difference in absorption for the two polarizations, being either negative or positive, directly yielded the handedness of the crystal volume probed by the beam. By using this technique, it was found that the addition of l -ascorbic acid during the synthesis of [Co(en)3](NO3)2 resulted in an enantiomeric enrichment of the Λ-isomer of 67±13 %, whereas the Ni analogue was similarly, but conversely, enriched in the Δ-isomer (65±22 %). 相似文献
76.
Andrei Linde 《Foundations of Physics》2018,48(10):1246-1260
I review the present status of the problem of initial conditions for inflation and describe several ways to solve this problem for many popular inflationary models, including the recent generation of the models with plateau potentials favored by cosmological observations. 相似文献
77.
Svetlana G. Churusova Diana V. Aleksanyan Andrei A. Vasil'ev Ekaterina Yu. Rybalkina Olga Yu. Susova Zinaida S. Klemenkova Rinat R. Aysin Yulia V. Nelyubina Vladimir A. Kozlov 《应用有机金属化学》2018,32(6)
Pincer complexes featuring readily tunable tridentate ligand frameworks comprise one of the most actively studied classes of organometallic and metal–organic compounds and find extensive use in catalysis, organic synthesis, materials science, and other fields of chemistry and allied disciplines. Currently growing attention is devoted to non‐classical ligand scaffolds, such as functionalized carboxamides, which offer multiple options for directed structural modifications. In this study, the reactions of (methylsulfanyl)acetyl and propanoyl chlorides with 2‐(aminomethyl)pyridine, 2‐(2‐aminoethyl)pyridine, 8‐aminoquinoline and 2‐(diphenylthiophosphoryl)aniline afford a series of new pincer‐type ligands based on functionalized carboxamides. The ligands obtained readily undergo direct cyclopalladation under the action of PdCl2(NCPh)2 in dichloromethane at room temperature, resulting in Pd(II) pincer complexes with N,N,S‐ and S,N,S‐donor sets. Importantly, some of the cyclopalladated derivatives can also be produced efficiently under solvent‐free conditions according to the approach recently developed by our group. The complexes obtained have been tested for cytotoxicity against several human cancer cell lines and catalytic activity in the model Suzuki reaction. The results have been compared to those for the related Pd(II) pincer complexes to define the main structure–activity relationships and to outline the most promising structures for further investigations. 相似文献
78.
Andrei Maxim 《Numerische Mathematik》2007,106(2):225-253
In this paper we analyze an a posteriori error estimator based on the equilibrated residual method. We prove that this estimator
is asymptotically exact in the energy norm for regular solutions and meshes. Numerical examples are included to illustrate the theoretical results. 相似文献
79.
In dynamical systems theory, a standard method for passing from discrete time to continuous time is to construct the suspension
flow under a roof function. In this paper, we give conditions under which statistical laws, such as the central limit theorem
and almost sure invariance principle, for the underlying discrete time system are inherited by the suspension flow. As a consequence,
we give a simpler proof of the results of Ratner (1973) and recover the results of Denker and Philipp (1984) for Axiom A flows.
Morcover, we obtain several new results for nonuniformly and partially hyperbolic flows, including frame flows on negatively
curved manifolds satisfying a pinching condition. 相似文献
80.
The difference schemes for fluid dynamics type of equations based on third- and fifth-order Compact Upwind Differencing (CUD) are considered. To validate their properties following from a linear analysis, calculations were carried out using the inviscid and viscous Burgers' equation as well as the compressible Navier–Stokes equation written in the conservative form for curvilinear coordinates. In the latter case, transonic cascade flow was chosen as a representative example. The performance of the CUD methods was estimated by investigating mesh convergence of the solutions and comparing with the results of second-order schemes. It is demonstrated that the oscillation-free steep gradients solutions obtained without using smoothing techniques can provide considerable increase of accuracy even when exploiting coarse meshes. 相似文献