Search results for " interaction"

From self-inclusion and host-guest complexes to channel structures

2012

Various supramolecular interactions are applied as driving forces in self-assembly and molecular recognition processes. Single crystal X-ray diffraction method is especially important for solid-state studies of non-covalent interactions as it reveals their influence on the molecular and supramolecular structures. This paper discusses structures of two completely different types of compounds in which a variety of intermolecular interactions are involved. It will be shown that strong and weak intermolecular hydrogen bonds in N-alkylammonium resorcinarene salts, depending on the type of anion, inclusion of resorcinarene upper rim pendant group or solvent molecules into the cavity, strongly aff…

A polar/π model of interactions explains face-to-face stacked quinoid rings: a case study of the crystal of potassium hydrogen chloranilate dihydrate

2015

International audience; The nature of interactions between face-to-face staggered stacked quinoid rings with pi-systems, observed with a short inter-ring centroid. centroid distance, is analyzed by experimental and theoretical methods. Charge density studies based on X-ray diffraction and DFT calculations, complemented by impedance spectroscopy, were employed to define the electronic and structural characteristics of the quinoid rings responsible for their interactions within the crystal packing. The crystal packing is mainly stabilized by strong electrostatic interactions between the K+ cation and the hydrogen chloranilate anion. The proximity and orientation of the stacked quinoid rings i…

Insights into the crystal packing of phosphorylporphyrins based on the topology of their intermolecular interaction energies

2014

Four metal complexes of 5,15-bis(diethoxyphosphoryl)-10,20-diphenylporphyrin 1M (M = Cd(II), Ni(II), Pd(II), and Pt(II)) were synthesized and crystallographically characterized. The crystal organization patterns were analyzed using DFT (B97-D3/def2-SVP) calculations of the intermolecular interaction energies between complexes in the crystals. For the systematic analysis of crystal packing, the calculations were extended to previously reported compounds 1M (M = H2, Cu(II), and Zn(II)). Quantitative analysis of the interaction energies shows the essential role of weak intermolecular interactions, such as C-H⋯O, C-H⋯π and M⋯π, in the formation of basic structural motifs and their organization …

2020

Teraryl-based alpha-helix mimetics have resulted in efficient inhibitors of protein-protein interactions (PPIs). Extending the concept to even longer oligoarene systems would allow for the mimicking of even larger interaction sites. We present a highly efficient synthetic modular access to quateraryl alpha-helix mimetics, in which, at first, two phenols undergo electrooxidative dehydrogenative cross-coupling. The resulting 4,4′-biphenol is then activated by conversion to nonaflates, which serve as leaving groups for iterative Pd-catalyzed Suzuki-cross-coupling reactions with suitably substituted pyridine boronic acids. This work, for the first time, demonstrates the synthetic efficiency of …

Transnational bodies: Embodiment of transnational settings

2016

AbstractThe everyday life of more and more people is characterized by transnationalism. People increasingly interact across borders and in a network of transnational relationships. While interactions may be border-crossing, the actors’ body remains situated and limited in time and space. However, the thesis of this paper is that transnationalism processes are embodied. Thus, we speak of an embodiment of transnational settings. We focus on symbolic interactionism – Charles H. Cooley and George H. Mead in particular provide a large repertoire of concepts – to theoretically conceive transnational bodies. To show how transnational embodiment can manifest itself we use the example of young peopl…

Reaction path models of magmatic gas scrubbing

2016

Gas-water-rock reactions taking place within volcano-hosted hydrothermal systems scrub reactive, water-soluble species (sulfur, halogens) from the magmatic gas phase, and as such play a major control on the composition of surface gas manifestations. A number of quantitative models of magmatic gas scrubbing have been proposed in the past, but no systematic comparison of model results with observations from natural systems has been carried out, to date. Here, we present the results of novel numerical simulations, in which we initialized models of hydrothermal gas-water-rock at conditions relevant to Icelandic volcanism. We focus on Iceland as an example of a "wet" volcanic region where scrubb…

GJ 357 b: A Super-Earth Orbiting an Extremely Inactive Host Star

2020

Aims. In this paper we present a deep X-ray observation of the nearby M dwarf GJ 357 and use it to put constraints on the atmospheric evolution of its planet, GJ 357 b. We also analyse the systematic errors in the stellar parameters of GJ 357 in order to see how they affect the perceived planetary properties. Methods. By comparing the observed X-ray luminosity of its host star, we estimate the age of GJ 357 b as derived from a recent XMM-Newton observation (log Lx [erg s-1] = 25.73), with Lx-age relations for M dwarfs. We find that GJ 357 presents one of the lowest X-ray activity levels ever measured for an M dwarf, and we put a lower limit on its age of 5 Gyr. Using this age limit, we perf…

Steroid Biomarkers Revisited - Improved Source Identification of Faecal Remains in Archaeological Soil Material.

2017

Steroids are used as faecal markers in environmental and in archaeological studies, because they provide insights into ancient agricultural practices and the former presence of animals. Up to now, steroid analyses could only identify and distinguish between herbivore, pig, and human faecal matter and their residues in soils and sediments. We hypothesized that a finer differentiation between faeces of different livestock animals could be achieved when the analyses of several steroids is combined (Δ5-sterols, 5α-stanols, 5β-stanols, epi-5β-stanols, stanones, and bile acids). We therefore reviewed the existing literature on various faecal steroids from livestock and humans and analysed faeces …

Textural-chemical changes and deformation conditions registered by phyllosilicates in a fault zone (Pic de Port Vieux thrust, Pyrenees)

2017

International audience; Synkinematic phyllosilicates in fault zones can be used to deduce the deformation mechanisms and the conditions of fault activity, as their chemical composition, crystal structure and texture can record the different stages of deformation and fluid-rock interactions. The Pic de Port Vieux, a second-order thrust related to the major Gavarnie thrust in the southern central part of the Pyrenees Axial Zone, juxtaposes Triassic pelites of the hanging wall and Cretaceous limestones of the footwall. In order to investigate the mineralogical and geochemical changes and constrain the deformation conditions of thrusting, characterization of phyllosilicates was performed along …

Benefits for nurse and facilitated plants emerge when interactions are considered along the entire life-span

2019

The structure of plant communities is often influenced by facilitative interactions where ‘facilitated’ plants benefit from growing associated with ‘nurse’ plants. Facilitation has been mostly studied from the facilitated plant's perspective, and bidirectional effects between nurse and facilitated plants have received less attention. We hypothesized that reciprocal benefits in plant-plant interactions may emerge when interactions are considered along the life-span of the plants involved. Over one spring, we selected five species with similar life-form and growth strategy, and using a full factorial design, we compared different fitness components along the plants’ life-span (seedling establ…