Search results for "RET"
showing 10 items of 32883 documents
Theoretical investigation of the spin crossover transition states of the addition of methane to a series of Group 6 metallocenes using minimum energy…
2016
International audience; Density functional calculations are reported on the addition of methane to Group 6 metallocenes, M(η-C5H5)2 (M), M(CH2(η-C5H4)2) (a-M) and M(η-C5Me5)2 (M*) where M = Mo and W. Full geometry optimisations were carried out on the singlet and triplet 16 electron complexes, 1[M] and 3[M], the η2-methane complexes, 1[M(η2-CH4)], and the hydridomethyl adducts, 1[M(CH3)(H)]. The triplet state for [M] was found to be more stable for all six metallocenes, the difference being least in the case of the ansa-bridged system. Formation of the hydridomethyl complexes was exoenergetic for all tungsten systems and for a-Mo, the other two Mo systems being endoenergetic. Minumum energy…
Cobalt Clusters with Cubane-Type Topologies Based on Trivacant Polyoxometalate Ligands.
2016
Four novel cobalt-substituted polyoxometalates having cobalt cores exhibiting cubane or dicubane topologies have been synthesized and characterized by IR, elemental analysis, electrochemistry, UV-vis spectroscopy, X-ray single-crystal analysis, and magnetic studies. The tetracobalt(II)-substituted polyoxometalate [Co4(OH)3(H2O)6(PW9O34)](4-) (1) consists of a trilacunary [B-α-PW9O34](9-) unit which accommodates a cubane-like {Co(II)4O4} core. In the heptacobalt(II,III)-containing polyoxometalates [Co7(OH)6(H2O)6(PW9O34)2](9-) (2), [Co7(OH)6(H2O)4(PW9O34)2]n(9n-) (3), and [Co7(OH)6(H2O)6(P2W15O56)2](15-) (4), dicubane-like {Co(II)6Co(III)O8} cores are encapsulated between two heptadentate [B…
Reactivity of di-n-butyl-dicyclopentadienylzirconium towards amido stabilized stannylenes
2009
Abstract Reaction of Sn[(N(C 6 H 3 i Pr 2 -2,6)(SiMe 3 )] 2 and [{Sn(N(C 6 H 3 i Pr 2 -2,6)(SiMe 3 )(μ-Cl) 2 ] with di- n -butyl-dicyclopentadienylzirconium yielded the trimetallic a carbene-like complex {[(N(C 6 H 3 i Pr 2 -2,6)(SiMe 3 )]( n -Bu)Sn} 2 Cp 2 Zr. The oxidation of {[(N(C 6 H 3 i Pr 2 -2,6)(SiMe 3 )]( n -Bu)Sn} 2 Cp 2 Zr by oxygen gives the five-membered dioxadistannazirconacyclic complex {[(N(C 6 H 3 i Pr 2 -2,6)(SiMe 3 )]( n -Bu)Sn} 2 O 2 Cp 2 Zr.
Two-photon absorption of BF2-carrying compounds: insights from theory and experiment
2017
This communication presents a structure–property study of a few novel pyridine-based difluoroborate compounds with a N–BF2–O core, which exhibit outstanding fluorescence properties. To exploit their potential for two-photon bioimaging, relationships between the two-photon action cross section and systematic structural modifications have been investigated and unravelled.
Theoretical study on the decomposition mechanism of bisphenol A polycarbonate induced by the combined effect of humidity and UV irradiation.
2020
Polycarbonate (PC) is a good material for covering and protecting cultural heritage sites because of its durability, mechanical properties, and transparency. When bisphenol A polycarbonate is subjected to weathering conditions this polymer shows several degradation processes depending on the irradiation wavelength, humidity and temperature. In particular, the combined effects of humidity and UV irradiation speed up the PC molecular weight reduction. In this work, the decomposition mechanisms associated to the hydrolysis process are scrutinized and the effects of UV irradiation on the hydrolysis process are evaluated throughout the Density Functional Theory (DFT) approach. It was found that …
Computational Study of the Effect of Glyoxal–Sulfate Clustering on the Henry’s Law Coefficient of Glyoxal
2014
We have used quantum chemical methods to investigate the molecular mechanism behind the recently reported ( Kampf , C. J. ; Environ. Sci. Technol . 2013 , 47 , 4236 - 4244 ) strong dependence of the Henry's law coefficient of glyoxal (C2O2H2) on the sulfate concentration of the aqueous phase. Although the glyoxal molecule interacts only weakly with sulfate, its hydrated forms (C2O3H4 and C2O4H6) form strong complexes with sulfate, displacing water molecules from the solvation shell and increasing the uptake of glyoxal into sulfate-containing aqueous solutions, including sulfate-containing aerosol particles. This promotes the participation of glyoxal in reactions leading to secondary organic…
Joint interpretation of seismic refraction tomography and electrical resistivity tomography by cluster analysis to detect buried cavities
2020
Abstract In the last few years, the geophysical methods of seismic refraction tomography (SRT) and electrical resistivity tomography (ERT) are among the most used geophysical techniques for the reconstruction of subsoil geometries, for the investigation of underground cavities and also for the archaeological prospecting. However, the main disadvantage of each geophysical method is the difficulty of final interpretation of the data. In order to eliminate artifacts and generally improve the reliability and accuracy of geophysical interpretation, it is useful to perform a joint approach of different geophysical methods, also introducing the a priori information. In this work, it is shown the i…
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…
The high-resolution far-infrared spectrum of methane at the SOLEIL synchrotron
2010
International audience; As a tetrahedral molecule, methane has no permanent dipole moment. Its spectrum, however, displays faint absorption lines in the THz region, due to centrifugal distorsion effects. This is important for planetary applications since this region is used to measure methane concentration in some planetary atmospheres, in particular on Titan. Up to now, all measurements relied either on some old low resolution infrared absorption spectra, or on high resolution Stark measurements for low J values only. Even if these results have been reexamined recently [E. H. Wishnow, G. S. Orton, I. Ozier and H. P. Gush, J. Quant. Spectrosc. Radiat. Transfer 103, 102-117 (2007)], it seeme…
Neocomian to early Aptian syn-rift evolution of the normal to oblique-rifted North Gabon Margin (Interior and N'Komi Basins).
2009
18 pages; International audience; The North Gabon coastal rift basins consist of a set of 130–150 long-segment asymmetrically tilted half grabens (Interior Basin) and 000–020 short-segment en échelon half grabens (N'Komi Basin) separated by 040–060 major transverse faults. Tectono-sedimentary analysis of field and subsurface data reveals the control exerted by extensional tectonism over continental sedimentation. During Berriasian to early Barremian times, uniform uniaxial 040–060 extension was responsible for the stretching of the brittle upper crust over a 100-km wide domain. During late Barremian–early Aptian times, the main locus of extension stepped westward resulting in severe end-rif…