Search results for "Arity"

Entre caritas et commons. De l’historicité du bien commun

2014

Kilpailijat hyvyyden markkinasektorilla

2018

Unethical Brotherly Love: Zell Kravinsky and Maximum Human Utility

2014

The case of American investor and philanthropist Zell Kravinsky (1956-) presents numerous ethical challenges regarding our social responsibility to others. In 2003, after disbursing the bulk of his forty-five-million-dollar fortune to various charities, Kravinsky made the decision to donate one of his kidneys to an impoverished African-American woman he had met only once. In doing so he courageously saved a life, but also incurred the wrath of his family, friends, and many observers in the media who questioned his sanity. To Kravinsky, however, refusal to donate would have been tantamount to murder, constituting a violation of his belief in ‘maximum human utility’ – a concept that insists o…

Poly(ethylene glycol) diacrylate based monolithic capillary columns for the analysis of polar small solutes by capillary electrochromatography

2018

Monolithic stationary phases based on poly(ethylene glycol) diacrylates for capillary electrochromatography were developed. Several poly(ethylene glycol) diacrylates (Mn 250, 575, and 700) were used as single monomers and the resulting columns were carefully compared. Methanol and ethyl ether were selected as porogenic solvents, and in all cases ultraviolet radiation was selected as initiation method to prepare polymeric monoliths. The influence of the monomer chain length and ratio monomer/porogen on the morphological and electrochromatographic properties of the resulting monoliths was investigated. Several families of compounds with different polarity (alkyl benzenes, organophosphorous pe…

Prediction of the retention in reversed-phase liquid chromatography using solute-mobile phase-stationary phase polarity parameters.

2002

Abstract A previously reported algorithm, based on the equation: log k=( log k) 0 +p(P N m −P N s ) , that relates the retention in reversed-phase liquid chromatography with solute (p), mobile phase (PmN) and stationary phase (PsN) relative polarity parameters, is improved. The retention data reported by several authors for different sets of compounds, eluted with acetonitrile–water and methanol–water mixtures, are used to test the algorithm and elaborate a database of p values. The methodology is successfully applied to predict the retention using PmN values calculated as PmN=1.00−(2.13ϕ)/(1+1.42ϕ) for acetonitrile–water and PmN=1.00−(1.33ϕ)/(1+0.47ϕ) for methanol–water, ϕ being the organi…

Ethanedithiol diacetate

2001

Ethane-1,2-diyl S,S′-bis­(thio­acetate), H3CC(O)SCH2CH2SC(O)CH3 or C6H10O2S2, forms centrosymmetric mol­ecules in the solid state and the molecular structure determined by X-ray crystallography is in good agreement with that obtained by density functional geometry optimization. The planarity of the O=C—S—C fragment, which is also found in structures of other thio­acetates, is attributed to a strong np(S)–π*(C—O) orbital interaction.

2-(Mesitylmethylsulfanyl)pyridineN-oxide–18-crown-6 (2/1)

2008

In the title compound, 2C(15)H(17)NOS·C(12)H(24)O(6), the asymmetric unit consists of one N-oxide derivative and one-half of the 18-crown-6 ether, which lies on an inversion centre. In the crown ether, the O-C-C-O torsion angles indicate a gauche conformation of the ethyl-eneoxy units, while the C-O-C-C torsion angles indicate planarity of these segments. In the N-oxide unit, the dihedral angle between the pyridine and benzene rings is 85.88 (12)°. The crystal packing is stabilized by weak C-H⋯O hydrogen bonds and C-H⋯π inter-actions.

The ionic liquid effect on the Boulton-Katritzky reaction: a comparison between substrates of different structure

2015

The mononuclear rearrangement of heterocycles, also called Boulton–Katritzky reaction, was studied in ionic liquid solution using N-(5-phenyl-1,2,4-oxadiazol-3-yl)-N′-(4-nitrophenyl)-formamidine as substrate. The investigation was carried out using piperidine as basic catalyst and several ionic liquids differing in both cation and anion structure. Kinetic data collected were compared with the ones previously reported using (Z)-phenylhydrazone of 3-benzoyl-5-phenyl-1,2,4-oxadiazole to have information about the effect due to the different structure of the alkyl chain borne on the substrate. Furthermore, data were analysed on the grounds of polarity, Kamlet–Taft solvent parameters, but taking…

The Role of Planarity versus Nonplanarity in the Electronic Communication of TCAQ-Based Push–Pull Chromophores

2018

Donor-acceptor-substituted alkynes, endowed with 11,11,12,12-tetracyano-9,10-anthraquinodimethane (TCAQ) and N,N-dimethylaniline (DMA) units, have been further functionalized by a [2+2] cycloaddition with tetracyanoethylene (TCNE) followed by a subsequent retro-electrocyclization to form distorted nonplanar structures with bridging 1,1,4,4-tetracyanobuta-1,3-diene (TCBD) units. Comprehensive spectroscopic, electrochemical, and computational studies have been carried out to compare the electronic communication in planar (alkyne bridges) and nonplanar (TCBD bridges) TCAQ-based push-pull chromophores. Cyclic voltammetry and UV/Vis absorption measurements confirm the electronic communication be…

Ultra-coarse-graining of homopolymers in inhomogeneous systems

2021

Abstract We develop coarse-grained (CG) models for simulating homopolymers in inhomogeneous systems, focusing on polymer films and droplets. If the CG polymers interact solely through two-body potentials, then the films and droplets either dissolve or collapse into small aggregates, depending on whether the effective polymer–polymer interactions have been determined from reference simulations in the bulk or at infinite dilution. To address this shortcoming, we include higher order interactions either through an additional three-body potential or a local density-dependent potential (LDP). We parameterize the two- and three-body potentials via force matching, and the LDP through relative entr…