Search results for " Analysis"

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…

Systematic Investigation of Resorcin[4]arene-Based Cavitands as Affinity Materials on Quartz Crystal Microbalances.

2017

Resorcin[4]arene cavitands are well-known supramolecular hosts, and their outstanding guest-binding abilities in solution have been studied in detail in recent decades. In a systematic approach, different resorcin[4]arene cavitands and container molecules are characterized as affinity materials for gravimetric sensing using high-fundamental-frequency quartz crystal microbalances. Analysis of their affinity toward a series of various analytes reveals a remarkable dependence of both selectivity and sensitivity on the shape, accessibility, and size of the cavity, along with their supramolecular interactions with the host molecules.

A family of heterotetrameric clusters of chloride species and halomethanes held by two halogen and two hydrogen bonds

2016

Two previously reported 1,3,5,7,9-pentaazanona-1,3,6,8-tetraenate (PANT) chloride platinum(II) complexes [PtCl{HNC(R)NCN[C(Ph)C(Ph)]CNC(R)NH}] (R = tBu 1, Ph 2) form solvates with halomethanes 1·1¼CH2Cl2, 1·1⅖CH2Br2, and 2·CHCl3. All these species feature novel complex-solvent heterotetrameric clusters, where the structural units are linked simultaneously by two C–X⋯Cl–Pt (X = Cl, Br) halogen and two C–H⋯Cl–Pt hydrogen bonds. The geometric parameters of these weak interactions were determined using single-crystal XRD, and the natures of the XBs and HBs in the clusters were studied for the isolated model systems (1)2·(CH2Cl2)2, (1)2·(CH2Br2)2, and (2)2·(CHCl3)2 using DFT calculations and Bad…

Energetic study of bifurcated hydrogen bonds in secondary structures of salts composed with dicarboxylic acids and ethylamine

2020

Abstract The nature of bifurcated hydrogen bonds prompted us to analyze the energy of supramolecular motifs on the example of new structures of carboxylic acids salts with amines, which guarantee a multitude of such interactions. Experimental and theoretical studies of four dicarboxylic salts with primary amine: ethylammonium succinate hydrate (1), tartrate hydrate (2) phthalate hydrate (3) and terephthalate (4) has been investigated along with study of the strength of interactions between the anions and cations. The complete topological analysis of the charge density for all new structures allowed designation of the estimated Cumulative Dissociation Energy (eCDE).

Application of Rigidity-Controlled Supramolecular Affinity Materials for the Gravimetric Detection of Hazardous and Illicit Compounds.

2016

The combination of an (-)-isosteviol-derived building block and 9,9'-spirobifluorene or tetraphenylmethane generated highly potent new affinity materials for the detection of volatile organic compounds (VOCs). Comparison of their affinity behaviour with different core structures showed remarkable influence on selectivity and sensitivity due to structural rigidity and their pre-organization. Their unique supramolecular properties were investigated in an affinity assay using high fundamental frequency quartz crystal microbalances.

Diabetes and renin-angiotensin-aldosterone system: Implications for covid-19 patients with diabetes treatment management

2020

In the context of the COVID-19 continuous spreading, this paper focuses on the increased risk of diabetic patients regarding the metabolic control and the uncertainties related to SARS-CoV-2 infection. Chronic hyperglycaemia negatively affects the immune system, which triggers an increase of morbidity and mortality for viral infections. A key aspect of COVID-19 resides in the involvement of renin-angiotensin-aldosterone (RAAS) system that causes a cascade of reactions mediated by vasoactive peptides with implications in vasoconstriction, vascular permeability, oxidative stress remodelling and tissue injuries. Activation of RAAS at pulmonary level, is responsible for the local damage. Many q…

The complementary structural studies of the double metal cyanide type catalysts for the ring opening polymerization of the oxiranes

2016

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 1430s: a cold period of extraordinary internal climate variability during the early Spörer Minimum with social and economic impacts in north-west…

2016

Changes in climate affected human societies throughout the last millennium. While European cold periods in the 17th and 18th century have been assessed in detail, earlier cold periods received much less attention due to sparse information available. New evidence from proxy archives, historical documentary sources and climate model simulations permit us to provide an interdisciplinary, systematic assessment of an exceptionally cold period in the 15th century. Our assessment includes the role of internal, unforced climate variability and external forcing in shaping extreme climatic conditions and the impacts on and responses of the medieval society in north-western and central Europe. Climate…

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 …