Search results for "derivati"

Nuovi derivati 3,5-diaril-4,5-diidropirazolici come inibitori di HSP90

2008

The Effect of Halogen Bonding on the Packing of Bromine Substituted Pyridine and Benzyl Functionalized Resorcinarene Tetrapodands in the Solid State

2012

The synthesis and characterization of new bromine-substituted pyridine and benzyl functionalized tetramethoxy resorcinarene tetrapodands are described and their solid-state structural properties and interactions were studied by single crystal X-ray crystallography. Three different crystal structures were obtained for the pyridine derivative and one for the benzyl derivative, which revealed that the interactions of the bromine substituent have an explicit effect on the crystal packing of the resorcinarene molecules. One of the structures obtained had very interesting halogen–halogen interactions with the same geometry as is generally found for compounds used in nonlinear optical studies.

Synthesis of iodobiaryls and dibenzofurans by direct coupling at BDD anodes.

2014

The first direct oxidative phenol-arene cross-coupling reactions of an iodine-containing guaiacol derivative and the possible over-oxidation products of electron-rich phenols are described. Hereby, a "green" and targeted synthesis for dibenzofurans was developed.

Concise and modular synthesis of regioisomeric haptens for the production of high-affinity and stereoselective antibodies to the strobilurin azoxystr…

2011

The immune response to regioisomeric haptens of azoxystrobin with varied derivatization sites was studied. Based on the Sonogashira and Suzuki-Miyaura couplings and following a straightforward modular design, we have synthesized four haptens with the same linker anchored through C-C bonds and located at different sites of the molecule. The most stereoselective antibodies were produced from immunogens with the spacer arm at a distal position from the β-methoxyacrylate moiety characteristic of strobilurins. Moreover, we observed that assay cross-reactivity was reliant on the functionalization site of the competitor derivative. Finally, the antibody binding site was explored using synthetic ch…

Metal-Organic Nanocapsules with Functionalized s-Heptazine Ligands.

2020

A metalloorganic capsule was synthesized where the ligand is a derivative of heptazine with three carboxylic groups that are coordinated to CuII cations, forming paddle-wheel motifs. Each nanocapsule is neutral, with 12 CuII centers and 8 ligands adopting a rhombicuboctahedron shape. It has almost 3 nm diameter, and the main intermolecular interactions in the solid are π··· π stacking between the C6N7 heptazine moieties. The nanocapsules can form monolayers deposited on graphite as observed by atomic force microscopy, which confirms their stability in solution. peerReviewed

Exact mechanical models of fractional hereditary materials

2012

Fractional Viscoelasticity is referred to materials, whose constitutive law involves fractional derivatives of order β R such that 0 β 1. In this paper, two mechanical models with stress-strain relation exactly restituting fractional operators, respectively, in ranges 0 β 1 / 2 and 1 / 2 β 1 are presented. It is shown that, in the former case, the mechanical model is described by an ideal indefinite massless viscous fluid resting on a bed of independent springs (Winkler model), while, in the latter case it is a shear-type indefinite cantilever resting on a bed of independent viscous dashpots. The law of variation of all mechanical characteristics is of power-law type, strictly related to th…

Third-order accurate monotone cubic Hermite interpolants

2019

Abstract Monotonicity-preserving interpolants are used in several applications as engineering or computer aided design. In last years some new techniques have been developed. In particular, in Arandiga (2013) some new methods to design monotone cubic Hermite interpolants for uniform and non-uniform grids are presented and analyzed. They consist on calculating the derivative values introducing the weighted harmonic mean and a non-linear variation. With these changes, the methods obtained are third-order accurate, except in extreme situations. In this paper, a new general mean is used and a third-order interpolant for all cases is gained. We perform several experiments comparing the known tec…

A nonlinear algorithm for monotone piecewise bicubic interpolation

2016

We present an algorithm for monotone interpolation on a rectangular mesh.We use the sufficient conditions for monotonicity of Carlton and Fritsch.We use nonlinear techniques to approximate the partial derivatives at the grid points.We develop piecewise bicubic Hermite interpolants with these approximations.We present some numerical examples where we compare different results. In this paper we present an algorithm for monotone interpolation of monotone data on a rectangular mesh by piecewise bicubic functions. Carlton and Fritsch (1985) develop conditions on the Hermite derivatives that are sufficient for such a function to be monotone. Here we extend our results of Arandiga (2013) to obtain…

Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory

2013

The general theory required for the calculation of analytic third energy derivatives at the coupled-cluster level of theory is presented and connected to preceding special formulations for hyperpolarizabilities and polarizability gradients. Based on our theory, we have implemented a scheme for calculating the dipole Hessian matrix in a fully analytical manner within the coupled-cluster singles and doubles approximation. The dipole Hessian matrix is the second geometrical derivative of the dipole moment and thus a third derivative of the energy. It plays a crucial role in IR spectroscopy when taking into account anharmonic effects and is also essential for computing vibrational corrections t…

Detailed study of the X-ray and optical/UV orbital ephemeris of X1822-371

2011

Recent studies of the optical/UV and X-ray ephemerides of X1822-371 have found some discrepancies in the value of the orbital period derivative. Because of the importance of this value in constraining the system evolution, we comprehensively analyse all the available optical/UV/X eclipse times of this source to investigate the origin of these discrepancies. We collected all previously published X-ray eclipse times from 1977 to 2008, to which we added the eclipse time observed by Suzaku in 2006. This point is very important to cover the time gap between the last RXTE eclipse time (taken in 2003) and the most recent Chandra eclipse time (taken in 2008). Similarly we collected the optical/UV e…