Search results for "Eris"
showing 10 items of 3451 documents
The substituent effect of π-electron delocalization in N-methylamino-nitropyridine derivatives: crystal structure and DFT calculations
2020
AbstractThe crystal and molecular structures of 3-(N-methylamino)-2-nitropyridine, 5-(N-methylamino)-2-nitropyridine and 2-(N-methylamino)-5-nitropyridine have been characterized by X-ray diffraction. To perform conformational analysis, the geometries of the compounds as well as their conformers and rotamers were optimized at the B3LYP/6-311++G(3df,3pd) level. The resulting data were used to analyze the π-electron delocalization effect in relation to the methylamino group rotation in ortho-, meta- and para-substitution positions. Quantitative aromaticity indices were calculated based on which we estimated the electronic structures of the analyzed compounds. The substituent effect of the met…
Mechanism and cis/trans Selectivity of Vinylogous Nazarov-type [6π] Photocyclizations
2017
Vinylogous Nazarov-type cyclizations yield seven-membered rings from butadienyl vinyl ketones via a photochemical [6π] photocyclization followed by subsequent isomerization steps. The mechanism of this recently developed method was investigated using unrestricted DFT, SF-TDDFT, and CASSCF/NEVPT2 calculations, suggesting three different pathways that lead either to pure trans, pure cis, or mixed cis/trans configured products. Singlet biradicals or zwitterions occur as intermediates. The computational results are supported by deuterium-labeling experiments.
Cis- and trans molybdenum oxo complexes of a prochiral tetradentate aminophenolate ligand : Synthesis, characterization and oxotransfer activity
2020
Abstract Reaction of [MoO2Cl2(dmso)2] with the tetradentate O2N2 donor ligand papy [H2papy = N-(2-hydroxybenzyl)-N-(2-picolyl)glycine] leads to formation of the dioxomolybdenum(VI) complex [MoO2(papy)] (1) as a mixture of cis and trans isomers. Recrystallization from methanol furnishes solid cis-1, whereas the use of a dichloromethane-hexane mixture allows for the isolation of the trans-1 isomer. Both isomers have been structurally characterized by X-ray crystallography and the energy difference between the isomeric pair has been investigated by electronic structure calculations. Optimization of two configurational isomers in the gas phase predicts the trans isomer to lie 2.5 kcal/mol lower…
The separation of cis- and trans-1,3-cyclohexanediol isomers by copper complexation. Crystal structures of cis-1,3-cyclohexanediol and copper(II) chl…
2002
Abstract A 1:1 complex between copper(II) chloride and cis-1,3-cyclohexanediol has been synthesized and its crystal structure determined. The structure is composed of two different dinuclear [CuCl2(c-13chd)]2 units in which the copper(II) ions are surrounded by the two oxygen atoms of the diol and the two halide ions in a distorted cis-square planar arrangement in both cases. A fifth coordination site is occupied by a halide ion in one dinuclear unit for both copper ions and an O atom belonging to the adjacent CuCl2(c-13chd) moiety in the other dinuclear unit for both copper ions, thus forming a distorted square pyramidal geometry for the metals in all cases. The ability of CuCl2 to prefere…
Highly Stable Neutral and Positively Charged Dicarbollide Sandwich Complexes
2005
Novel sandwich metallacarboranes commo-[3,3'-Ni(8-SMe2-1,2-C2B9H10)2] (1), commo-[3,3'-Co(8-SMe2-1,2-C2B9H10)2]+ (2+), commo-[3,3'-Ru(8-SMe2-1,2-C2B9H10)2] (4) and commo-[3,3'-Fe(8-SMe2-1,2-C2B9H10)2] (5) have been prepared by reaction of [10-SMe2-7,8-nido-C2B9H10]- with NiCl2 x 6 H2O, CoCl2, [RuCl2(dmso)4] and [FeCl2(dppe)], respectively. Reduction of 2+ with metallic Zn leads to the neutral and isolable complex commo-[3,3'-Co(8-SMe2-1,2-C2B9H10)2] (3). Theoretical calculations using the ZINDO/1 semiempirical method show three energy minima for complexes 1-3 and 5 that agree with the presence of three different rotamers in solution at low temperature, while four relative energy minima have…
Measuring rill erosion using structure from motion: A plot experiment
2017
Abstract In this paper the results of a plot experiment on rill erosion are reported. The rill network, manually incised on the soil and further shaped by a clear inflow discharge, was surveyed using the three-dimensional photo-reconstruction (3D-PR) technique which allows to obtain a digital terrain model (DTM) by a large series of oblique images of the channel from consumer un-calibrated and non-metric cameras. The three-dimensional (3D) DTM and the quasi-tridimensional (2.5D) model were generated by Agisoft Photoscan software. For a single rill channel, the reliability of the 3D image-based ground measurements of morphological and hydraulic variables was positively tested by the correspo…
Bathymetric estimation using MERIS images in coastal sea waters.
2007
Bathymetric estimation using remote sensing images has previously been applied to high spatial resolution imagery such as CASI, Ikonos, or SPOT but not on medium spatial resolution images (i.e., MERIS). This choice can be justified when there is a need to map the bathymetry on large areas. In this letter, we present the results of the bathymetry estimation over a large known area, the Gulf of Lion (France), expanding over 270times180 km
Diving below the spin-down limit: Constraints on gravitational waves from the energetic young pulsar PSR J0537-6910
2021
We present a search for continuous gravitational-wave signals from the young, energetic X-ray pulsar PSR J0537-6910 using data from the second and third observing runs of LIGO and Virgo. The search is enabled by a contemporaneous timing ephemeris obtained using NICER data. The NICER ephemeris has also been extended through 2020 October and includes three new glitches. PSR J0537-6910 has the largest spin-down luminosity of any pulsar and is highly active with regards to glitches. Analyses of its long-term and inter-glitch braking indices provided intriguing evidence that its spin-down energy budget may include gravitational-wave emission from a time-varying mass quadrupole moment. Its 62 Hz …
Observational data and orbits of the asteroids discovered at the Baldone Observatory in 2015–2018
2020
AbstractThis paper is devoted to the discovery of 37 asteroids at the Baldone Astrophysical Observatory (MPC 069) from 2015 to 2018, and one of dynamically interesting Mars-crosser (MC) observed at the Baldone Astrophysical Observatory, namely 2008 LX16. In Baldone Observatory, was independently discovered the Near-Earth Object 2018 GE3 on the image of 13 April 2018. Also, the NEO 2006 VB14 was observed doing its astrometry and photometry. Moreover, we observed asteroids 1986 DA and 2014 LJ1. We computed orbits and analyzed the orbital evolution of these asteroids. 566 positions and photometric observations of NEO objects 345705 (2006 VB14) and 6178 (1986 DA) were obtained with Baldone Schm…
Subarcsecond Location of IGR J17480-2446 with Rossi XTE
2012
On 2010 October 13, the X-ray astronomical satellite Rossi XTE, during the observation of the newly discovered accretion powered X-ray pulsar IGR J17480--2446, detected a lunar occultation of the source. From knowledge of lunar topography and Earth, Moon, and spacecraft ephemeris at the epoch of the event, we determined the source position with an accuracy of 40 mas (1{\sigma} c.l.), which is interesting, given the very poor imaging capabilities of RXTE (\sim 1\circ). For the first time, using a non-imaging X-ray observatory, the position of an X-ray source with a subarcsecond accuracy is derived, demonstrating the neat capabilities of a technique that can be fruitfully applied to current a…