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Protonation of a Spherical Macrotricyclic Tetramine: Water Inclusion, Allosteric Effect, and Cooperativity
2017
The spherical macrotricyclic cryptand tetramine "C24" (1) displays remarkable protonation behaviour. It undergoes protonation in four successive steps for which pKa values of 11.17±0.05, 10.28±0.04, 6.00±0.06 and 3.08±0.08 have been determined at 298 K. The unusually close values for the first two protonations provide evidence for the encapsulation of a water molecule serving as effector for the second protonation, which is consistent with earlier observations that the exchange of protons bound in the diprotonated species with solvent protons is unusually slow and that 17 O NMR spectra show the presence of an oxygen centre in the same species quite distinct from that of solvent water. Encap…
Solid-State Molecular Nanomagnet Inclusion into a Magnetic Metal-Organic Framework: Interplay of the Magnetic Properties.
2015
Single-ion magnets (SIMs) are the smallest possible magnetic devices and are a controllable, bottom-up approach to nanoscale magnetism with potential applications in quantum computing and high-density information storage. In this work, we take advantage of the promising, but yet insufficiently explored, solid-state chemistry of metal-organic frameworks (MOFs) to report the single-crystal to single-crystal inclusion of such molecular nanomagnets within the pores of a magnetic MOF. The resulting host-guest supramolecular aggregate is used as a playground in the first in-depth study on the interplay between the internal magnetic field created by the long-range magnetic ordering of the structur…
Substitution of the laser borane anti-B18H22 with pyridine: a structural and photophysical study of some unusually structured macropolyhedral boron h…
2018
Reaction of anti-B18H221 with pyridine in neutral solvents gives sparingly soluble B16H18-3',8'-Py23a as the major product (ca. 53%) and B18H20-6',9'-Py22 (ca. 15%) as the minor product, with small quantities of B18H20-8'-Py 4 (ca. 1%) also being formed. The three new compounds 2, 3a and 4 are characterized by single-crystal X-ray diffraction analyses and by multinuclear multiple-resonance NMR spectroscopy. Compound 2 is of ten-vertex nido:ten-vertex arachno two-atoms-in-common architecture, long postulated for a species with borons-only cluster constitution, but previously elusive. Compound 3a is of unprecedented ten-vertex nido:eight-vertex arachno two-atoms-in-common architecture. The si…
Further synthetic and structural investigations of new pre-organized picket porphyrins
2005
The straightforward synthesis of three new picket porphyrins with a restrained conformation is described. These porphyrins have an unusual behavior due to the conjugated but still flexible nature of their pickets. The crystal structure of their common precusor is also reported and confirms the presumed geometry of this type of picket. Indeed, the latter one is formally obtained by the conjugation of two aromatic rings through an amide bond. Although the specific shape of the picket is expected to overcrowd the center of the porphyrin, it is shown that different types of nucleophilic reagents can add easily on these pickets.
Analysis of psychoactive substances in water by information dependent acquisition on a hybrid quadrupole time-of-flight mass spectrometer.
2016
Emerging drugs of abuse, belonging to many different chemical classes, are attracting users with promises of “legal” highs and easy access via internet. Prevalence of their consumption and abuse through wastewater-based epidemiology can only be realized if a suitable analytical screening procedure exists to detect and quantify them in water. Solid-phase extraction and ultra-high performance liquid chromatography quadrupole time-of-flight-mass spectrometry (UHPLC–QqTOF–MS/MS) was applied for rapid suspect screening as well as for the quantitative determination of 42 illicit drugs and metabolites in water. Using this platform, we were able to identify amphetamines, tryptamines, piperazines, p…
The MIRS computer package for modeling the rovibrational spectra of polyatomic molecules
2003
International audience; The MIRS spectroscopic software for the modeling of ro-vibrational spectra of polyatomic molecules is presented. It is designed for the global treatment of complex band systems of molecules to take full account of symmetry properties. It includes e cient algorithms based on the irreducible tensor formalism. Predictions and simultaneous data fi tting (positions and intensities) are implemented as well as advanced options related to group theory algebra. Illustrative examples on CH3D, CH4, CH3Cl and PH3 are reported and the present status of data available is given. It is written in C++ for standard PC computer operating under Windows. The full package including on-lin…
Modeling Rain Isotopic Composition under Orographic Control: A Landscape Approach for Hydrogeological Applications
2021
Oxygen isotopic composition is useful for individuating recharge areas of groundwater bodies by the comparison with those of local rainfalls. While on a global scale general relationships, such as the isotopic vertical gradient or continentality effects, efficiently describe spatial variations of the isotopic signature, hydrogeological applications need spatial models that are more focused on the effects of local topographic structures and/or subsoil geology. This work presents a case study in northeastern Sicily (Italy) characterized by complex geological and orographic structures, in which isotopic composition of rainfalls is governed by orographic effects and the varying initial composit…
The global forest above-ground biomass pool for 2010 estimated from high-resolution satellite observations
2021
Funding Information: We are thankful to the GlobBiomass project team and Frank Martin Seifert (ESA) for valuable suggestions and stimulating scientific discussions. We are thankful to Takeo Tadono (JAXA EORC), Masato Hayashi, (JAXA EORC), Kazufumi Kobayashi (RESTEC), Åke Rosenqvist (soloEO), and Josef Kellndorfer (EBD) for support with the use and interpretation of the ALOS PALSAR mosaics. Support by the CCI Land Cover project team, in particular Sophie Bontemps (UCL), is greatly acknowledged. The help from Martin Jung (MPI-BGC) in feature selection and Ulrich Weber (MPI-BGC) for data processing for the GSV-to-AGB conversions is greatly acknowledged. Forest inventory data for the validation…
Record-breaking warming and extreme drought in the Amazon rainforest during the course of El Niño 2015–2016
2016
AbstractThe El Niño-Southern Oscillation (ENSO) is the main driver of interannual climate extremes in Amazonia and other tropical regions. The current 2015/2016 EN event was expected to be as strong as the EN of the century in 1997/98, with extreme heat and drought over most of Amazonian rainforests. Here we show that this protracted EN event, combined with the regional warming trend, was associated with unprecedented warming and a larger extent of extreme drought in Amazonia compared to the earlier strong EN events in 1982/83 and 1997/98. Typical EN-like drought conditions were observed only in eastern Amazonia, whilst in western Amazonia there was an unusual wetting. We attribute this wet…
Study of a sample of faint Be stars in the exofield of CoRoT
2013
International audience; Context. Be stars are probably the most rapid rotators among stars in the main sequence (MS) and, as such, are excellent candidates to study the incidence of the rotation on the characteristics of their non-radial pulsations, as well as on their internal structure. Pulsations are also thought to be possible mechanisms that help the mass ejection needed to build up the circumstellar disks of Be stars.Aims. The purpose of this paper is to identify a number of faint Be stars observed with the CoRoT satellite and to determine their fundamental parameters, which will enable us to study their pulsation properties as a function of the location in the HR diagram and to searc…