Search results for "algebra"

Controlling the dimensionality of oxalate-based bimetallic complexes: The ferromagnetic chain {[K(18-crown-6)][Mn(bpy)Cr(ox)3]}∞(18-crown-6=C12H24O6,…

2007

Abstract The bimetallic ferromagnetic chain {[K(18-crown-6)][Mn(bpy)Cr(ox)3]}∞ (1) has been synthesized and characterized. It crystallizes in the orthorhombic chiral space group P212121 [a = 9.0510(2) A, b = 14.4710(3) A, c = 26.8660(8) A, V = 3510.97(1) A3, Z = 2]. Compound 1 is made up by anionic [Mn(bpy)Cr(ox)3]− 1D chains and cationic [K(18-crown-6)]+ complexes. The magnetic exchange within the chain is ferromagnetic [J = +7.8(7) cm−1]. In the solid state, the ferromagnetic chains are well isolated magnetically and no long range magnetic ordering has been observed above 2 K.

ChemInform Abstract: Reactions of the Hydrofluoroborate Salts of Open-Chain Analogues of Reissert Compounds with Some α,β-Ethylenic Esters.

2010

The reaction of the hydrofluoroborate salt of an open-chain analogue of a Reissert compound with some α,β-ethylenic esters does not give a [4 + 2] cycloadduct, as previously described in the case of ethyl acrylate. The reaction starts with a 1,3-dipolar cycloaddition of a munchnone imine 5c, d. The [3 + 2] cycloadducts 13 evolve via a rearrangement–condensation sequence to give a substituted 2-pyridone derivative 18 or 19. The proposed mechanism has been verified by the isolation and structural X-ray analysis of some compounds of the reaction sequence.

Contour-Variable Model of Constitutive Equations for Polymer Melts

2009

Based on a modified expression of the rate of the convective constraint release, we present a new contour-variable model of constitutive equations in which the non-uniform segmental stretch and the non-Gaussian chain statistical treatment of the single chain are considered to describe the polymer chain dynamics and the rheological behavior of an entangled system composed of linear polymer chains. The constitutive equations are solved numerically in the cases of steady shear and transient start-up of steady shear. The results indicate that the orientation and stretch, as well as the tube survival probability, have strong dependence on the chain contour variable, especially in the high-shear-…

Racemic and Optically Pure Heptahelicene-2-carboxylic Acid: Its Synthesis and Self-Assembly into Nanowire-Like Aggregates (Eur. J. Org. Chem. 5/2011)

2011

The cover picture shows heptahelicene-2-carboxylic acid, whose synthesis and self-assembly are central to the article. The background features Prague's riverbank, which is intermixed with the nanowire-like aggregates of heptahelicene-2-carboxylic acid. The alignment of the swans makes the link between self-assembly and the Prague view. Details are discussed in the article by I. G. Stara, I. Starý, A. Kuhnle et al. on p. 853 ff. Background photo by M. Bělohradský.

Deuteron NMR Relaxation Studies of Combined Main-Chain/Side-Chain Polymers in the Liquid Crystalline and Glassy State

1989

Etude du polymere [O−Ph−CO 2 −Ph(R)−O−CO−Ph−O-(CH 2 ) 10 −] n (R=(CH 2 ) 6 −O−Ph−N=N−Ph−OMe) qui est caracterise par des parametres d'ordre des mesogenes de la chaine principale tres superieurs a ceux des chaines laterales. On observe une biaxialite moleculaire dans toutes les mesophases et dans la phase smectique A

Competition between degradation and chain extension during processing of reclaimed poly(ethylene terephthalate)

1998

During processing of poly(ethylene terephthalate) (PET) hydrolytic chain scission, induced by the presence of small amounts of water, is the main cause of degradation. During repeated reprocessing chain scission can also occur because of the presence of other polymeric contaminants like PVC. In order to avoid or to limit hydrolytic chain cleavage adequate drying of PET before melt processing is necessary. Of course this practice is even more recommended when repeated processing steps are used, as for PET recycling. The behavior of recycling PET obtained from post-consumer water bottles when treated in a melt mixer under different conditions has been investigated in order to better understan…

Restricted and complete-active-space multiconfiguration linear response calculations of the polarizability of formamide and urea

1991

Abstract Using the polarized basis sets of Sadlej, we have carried out multiconfiguration linear response (MCLR) calculations of static and dynamic polarizabilities of water, carbon dioxide, formamide and urea. It is found that the polarized basis sets give a good description of the polarizabilities. The uncorrelates (self-consistent field) polarizabilities are in general 10% or more lower than the experimental values. The correlation as introduced in the complete-active-space (CAS) and restricted-active-space (RAS) MCLR calculations recovers the major part of this deviation.

DFT study of the interaction free energy of p–p complexes of fullerenes with buckybowls and viologen dimers

2011

We present a theoretical investigation, by means of DFT protocols, of the complexation thermodynamics of (i) complexes of C70 and C60 fullerenes with bowl-shaped hexabenzocoronene derivatives and (ii) complexes of C60 with viologen dimers. The recent functionals of the M06 family, accounting for p-p interactions to a good level of approximation, have been used to calculate the interaction free energies. For the former complexes, the good agreement between the calculated results and the experimental data confirms the reliability of the protocol used. On these grounds, we then checked the stability of a series of complexes of C60 with some viologen dimers, 1BPnBP1 (n = 6-9), where two N-methy…

1988

Monte Carlo simulations are presented for binary (AB) symmetric polymer mixtures (chain lengths NANBN) for the case that an attractive interaction ϵ exists between monomers of the same kind, and the limiting case that one species (B) is very diluted. It is shown that with increasing interaction strength ϵ/(kB · T), T being the absolute temperature, the minority chains collapse to a very dense configuration, while the majority chains stay nearly Gaussian. Both chain radii, structure factors and numbers of nearest neighbour contacts are discussed.

Anodic Dehydrogenative Cyanamidation of Thioethers: Simple and Sustainable Synthesis of N‐Cyanosulfilimines

2021

Abstract A novel and very simple to perform electrochemical approach for the synthesis of several N‐cyanosulfilimines in good to excellent yields was established. This method provides access to biologically relevant sulfoximines by consecutive oxidation using electro‐generated periodate. This route can be easily scaled‐up to gram quantities. The S,N coupling is carried out at an inexpensive carbon anode by direct oxidation of sulfide. Therefore, the designed process is atom economic and represents a new “green route” for the synthesis of sulfilimines and sulfoximines.