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排序方式: 共有90条查询结果,搜索用时 31 毫秒
1.
A new model (called the Temperley-Lieb interactions model) is introduced, in two-dimensional lattice statistics, on a square lattice . The Temperley-Lieb equivalence of this model to the six-vertex, self-dual Potts, critical hard-hexagons and critical nonintersecting string models is established. A graphical equivalence of this model to the six-vertex model generalizes this equivalence to noncritical cases of the above models. The order parameters of a specialization of this model are studied. 相似文献
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Owczarek E Kwiatkowski W Lemieszewski M Mazur A Rostkowski M Paneth P 《The Journal of organic chemistry》2003,68(21):8232-8235
Nitrogen, deuterium, halogen, and carbon kinetic isotope effects have been modeled for the Menshutkin reaction between methyl halides and substituted N,N-dimethylaniline at the HF/6-31G(d) level of theory augmented by the C-PCM continuum solvent model for several solvents. Systematic changes in geometries of the transition states and Gibbs free energies of activation have been found with phenyl ring substituents, solvent, and the leaving group. Kinetic isotope effects also change systematically; however, these changes are predicted to be small, inside the usual precision of the experimental measurements. On the contrary, no correlation has been found between the kinetic isotope effects and the Hammett constants for para substituents. Thus opposite to previous assumptions, our results indicate that kinetic isotope effects on the Menshutkin reaction cannot be used to predict the position of the transition state on the reaction coordinate. 相似文献
5.
Dr. Minh T. Nguyen Dr. Matthew D. Krzyaniak Dr. Magdalena Owczarek Dr. Daniel P. Ferris Prof. Michael R. Wasielewski Prof. J. Fraser Stoddart 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2017,129(21):5889-5894
We report the synthesis of a tetracationic macrocycle which contains two N,N′-bis(methylene)naphthalenediimide units inserted in between the pyridinium rings of the bipyridinium units in cyclobis(paraquat-p-phenylene) (CBPQT4+ or “blue box”) and describe the investigation of its potential use in materials for organic electronics. The incorporation of the two naphthalenediimide (NDI) units into the constitution of CBPQT4+, not only changes the supramolecular properties of the tetracation in the solid state, but also has a profound influence on the electrochemical and electronic behavior of the resulting tetracationic macrocycle. In particular, the solid-state (super)structure, investigated by single-crystal X-ray diffraction, reveals the formation of a three-dimensional (3D) supramolecular framework with ca. 2.8 nm diameter one-dimensional (1D) hexagonal channels. Electrochemical studies on solid-state thin films of the macrocycle show that they exhibit semiconducting properties with a redox-conductivity of up to 7.6×10−4 S m−1. Moreover, EPR and ENDOR spectroscopies show that charge is equally shared between the NDIs within the one-electron reduced state of the NDI-based macrocycle on the time scale of these techniques. 相似文献
6.
In this paper,we study the surface instability of a cylindrical pore in the absence of stress. This instability is called the Rayleigh-Plateau instabilty. We consider the model developed by Spencer et ... 相似文献
7.
Ebraheem Abdu Musad Saleh Abdullah Mohammed AL Dawsari Kakul Husain Ismail Hassan Kutty K.M.Lokanatha Rai 《Molecules (Basel, Switzerland)》2021,26(2)
A novel synthesis of thiazolo[2,3-b]quinazolines 4(a–e), pyrido[2′,3′:4,5]thiazolo[2,3-b]quinazolines {5(a–e), 6(a–e), and 7(a–e)}, pyrano[2′,3′:4,5]thiazolo[2,3-b]quinazolines 8(a–e), and benzo[4,5]thiazolo[2,3-b]quinazoloine9(a–e) derivatives starting from 2-(Bis-methylsulfanyl-methylene)-5,5-dimethyl-cyclohexane-1,3-dione 2 as efficient α,α dioxoketen dithioacetal is reported and the synthetic approaches of these types of compounds will provide an innovative molecular framework to the designing of new active heterocyclic compounds. In our study, we also present optimization of the synthetic method along with a biological evaluation of these newly synthesized compounds as antioxidants and antibacterial agents against the bacterial strains, like S. aureus, E. coli, and P. aeruginosa. Among all the evaluated compounds, it was found that some showed significant antioxidant activity at 10 μg/mL while the others exhibited better antibacterial activity at 100 μg/mL. The results of this study showed that compound 6(c) possessed remarkable antibacterial activity, whereas compound 9(c) exhibited the highest efficacy as an antioxidant. The structures of the new synthetic compounds were elucidated by elemental analysis, IR, 1H-NMR, and 13C-NMR. 相似文献
8.
Koziołkiewicz M Owczarek A Wójcik M Domański K Guga P Stec WJ 《Journal of the American Chemical Society》2002,124(17):4623-4627
A new method of analysis has allowed the exonucleolytic cleavage by human 3'-exonuclease to be determined. Hydrolysis by human plasma 3'-exonuclease proceeds with retention of configuration at phosphorus. The new method determines the sense of chirality at phosphorus in isotopomeric adenosine 5'-O-[(18)O]phosphorothioates. This is based on stereospecific two-step conversion of the mono-thionucleotide into the corresponding deoxyadenosine 5'-O-alpha-[(18)O]thiotriphosphate, followed by the use of terminal deoxyribonucleotidyl transferase and MALDI TOF mass spectrometry of the resulting elongated primer. Retention of configuration in the reaction of plasma 3'-exonuclease implies a two-step mechanism with two displacements on phosphorus. Inversion at each step leads to overall retention. 相似文献
9.
Gomez L Slutzky C Ferron J de La Figuera J Camarero J Vazquez De Parga AL de Miguel JJ Miranda R 《Physical review letters》2000,84(19):4397-4400
Generic computer simulations using empiric interatomic potentials suggest a new, collective mechanism that could be responsible for mixing at heteroepitaxial interfaces. Even if single adsorbate atoms diffuse by hopping on the substrate surface and do not mix at the terraces, two-dimensional islands formed by nucleation may become unstable above a certain critical size and explode upwards forming clusters of several atomic layers. This process is accompanied by strong distortions of the underlying atomic layers, and on soft materials it can result in surface etching and incorporation of substrate atoms into the islands. 相似文献
10.
Self-avoiding walk models of a polymer confined between two parallel attractive walls in two and three dimensions (slits and
slabs, respectively) have recently had a revival of interest. They were first studied as simple models of steric stabilisation
and sensitised flocculation in colloids. The revival has been catalysed by new exact solution techniques, that have allowed
the solution of directed walk models in two dimensions in full generality, and by new Monte Carlo techniques that have allowed
the simulation of the full parameter space in the three-dimensional slab model. Additionally, rigorous techniques applied
to the slab problem have also yielded new results. The contributions to the study of this problem that have been recently
added include a novel phase diagram for the “infinite-slab” (when the walls are a macroscopic distance apart but both walls
may still “see” the polymer) the delineation of the repulsive and attractive regimes of the parameter space, and a conjectured
scaling theory for the problem in general dimensions. 相似文献