Search results for "Mechanics."
showing 10 items of 9274 documents
Two bimetallic layered materials with “Cu4Fe3” defective cubane units: syntheses, structures and magnetic properties of {[CuII(tn)]2[FeII(CN)6]}3·[Na…
2005
Abstract Reactions of the [Fe III (CN) 6 ] 3− anion with the [Cu II (tn)] 2+ ion (tn = 1,3-diaminopropane) afford the compounds {[Cu II (tn)] 2 [Fe II (CN) 6 ]}3·[Na 3 Fe III (CN) 6 ]·12H 2 O (1) and {[Cu n (tn)] 2 [Fe II (CN) 6 ]}·KCl·5H 2 O (2). Despite the differences concerning their asymmetric units, both structures present strong similar features: in both structures, the Cu(II) ion presents a square-base pyramidal CuN 5 environment and each [Fe II (CN) 6 ] 4− anion is linked to six Cu(II) ions through its six N atoms leading to infinite [Cu II (tn)] 2 [Fe II (CN) 6 ] layers which can be viewed as 2-D layered arrangement generated by the defective cubane units Cu 4 Fe 3 involving Fe-CN…
Exploring the Chemoselectivity towards Cysteine Arylation by Cyclometallated Au III Compounds: New Mechanistic Insights
2020
To gain more insight into the factors controlling the efficient cysteine arylation by cyclometalated Au(III) complexes, the reaction between selected gold compounds and different peptides was investigated by high‐resolution liquid chromatography electrospray ionization mass spectrometry (HR‐LC‐ESI‐MS). The deducted mechanisms of C–S cross‐coupling, also supported by density functional theory (DFT) and quantum mechanics/molecular mechanics (QM/MM) calculations, evidenced the key role of secondary peptidic gold binding sites in favouring the process of reductive elimination.
Crystallographic snapshots of host–guest interactions in drugs@metal–organic frameworks: towards mimicking molecular recognition processes
2018
We report a novel metal–organic framework (MOF) featuring functional pores decorated with hydroxyl groups derived from the natural amino acid L-serine, which is able to establish specific interactions of different natures, strengths and directionalities with organic molecules of technological interest, i.e. ascorbic acid, pyridoxine, bupropion and 17-β-estradiol, based on their different sizes and chemical natures. The ability of 1 to distinctly organize guest molecules within its channels, through the concomitant effect of different directing supramolecular host–guest interactions, enables gaining unique insights, by means of single-crystal X-ray crystallography, into the host–guest intera…
Theoretical Investigation of the Low-Energy States of CpMoCl(PMe 3 ) 2 and Their Role in the Spin-Forbidden Addition of N 2 and CO
2003
International audience; A recent computational investigation of Jahn−Teller effects in unsaturated 16-electron d4d6 [CpMLn] complexes (Abu-Hasanayn, F.; Cheong, P.; Oliff, M. Angew. Chem.2002, 41, 2120) highlighted the typical presence of two spin-triplet and two singlet states of competing stability in these complexes and pointed out the necessity to account for more than one electronic state in studies thereof. Consequently, we have reinvestigated the addition of N2 to all the four low-energy states of CpMoCl(PH3)2, a reaction for which previously only one singlet and one triplet state have been considered (Keogh, D. W.; Poli, R. J. Am. Chem. Soc.1997, 119, 2516). The present study was pe…
Protonation of Tyrosine Kinase Inhibitor Lapatinib: A Theoretical and Experimental Study
2019
The protonation process of tyrosine kinase inhibitor lapatinib was studied by means of 1HNMR and UV/Vis spectroscopy joint with the theoretical calculations at DFT and semi-empirical levels. DFT/M06-2X geometries were used to describe and compare the different cationic forms of lapatinib, while ZINDO/S-CI method performed on those geometries allowed for the interpretation of experimental UV/Vis spectra of lapatinib at various pH. We found that at low pH two different dicationic forms (N2N1 and N1N3) of lapatinib were present in ethanol and DMSO-d6 solutions. The first protonation, however, occurred on the aliphatic N1 in DMSO-d6, while in ethanol solutions most probably the quinazoline nitr…
Determination and Toxicology Studies of Quaternary Ammonium Salts in Solution after Organoclay Processing
2018
Organoclays have potential to be used as additives in various facade paints and other finishing materials. Such new innovative materials must be rigorously tested for them to have no impact on environment. Focus of this study was to develop HPLC – TOF/MS method for determining quaternary ammonium salts in various material washing solutions and to determine organoclay toxicity by performing acute toxicity test on Daphnia magna. From the obtained results, it was possible to conclude that organoclays can be safely used as additives in various materials with low or no impact on environment. We determined that organoclays are significantly less toxic then some quaternary ammonium salts on its ow…
Quasi-geostrophic jet-like flow with obstructions
2021
International audience; Jet-like flows are ubiquitous in the atmosphere and oceans, and thus a thorough investigation of their behaviour in rotating systems is fundamental. Nevertheless, how they are affected by vegetation or, generally speaking, by obstructions is a crucial aspect which has been poorly investigated up to now. The aim of the present paper is to propose an analytical model developed for jet-like flows in the presence of both obstructions and the Coriolis force. In this investigation the jet-like flow is assumed homogeneous, turbulent and quasi-geostrophic, and with the same density as the surrounding fluid. Laws of momentum deficit, length scales, velocity scales and jet cen…
A trajectory-based classification of ERA-Interim ice clouds in the region of the North Atlantic storm track
2016
A two-type classification of ice clouds (cirrus) is introduced, based on the liquid and ice water content, LWC and IWC, along air parcel backward trajectories from the clouds. In situ cirrus has no LWC along the trajectory segment containing IWC; it forms via nucleation from the gas phase. In contrast, liquid-origin cirrus has both LWC and IWC along their backward trajectories; it forms via lifting from the lower troposphere and freezing of mixed-phase clouds. This classification is applied to 12 years of ERA-Interim ice clouds in the North Atlantic region. Between 400 and 500 hPa more than 50% are liquid-origin cirrus, whereas this frequency decreases strongly with altitude (<10% at 200 hP…
Dimensionless Stage-Discharge Relationship for a Non-Linear Water Reservoir: Theory and Experiments
2020
In the field of hydrology, stage&ndash
Flow resistance equation for rills
2017
In this paper, a new flow resistance equation for rill flow was deduced applying dimensional analysis and self‐similarity theory. At first, the incomplete self‐similarity hypothesis was used for establishing the flow velocity distribution whose integration gives the theoretical expression of the Darcy–Weisbach friction factor. Then the deduced theoretical resistance equation was tested by some measurements of flow velocity, water depth, cross section area, wetted perimeter, and bed slope carried out in 106 reaches of some rills shaped on an experimental plot. A relationship between the velocity profile, the channel slope, and the flow Froude number was also established. The analysis showed …