Search results for "Physical properties"
showing 10 items of 44 documents
The influence study of the number of substituted heteroaryls at the non-K region of pyrene structure on the photophysical properties based on the exa…
2022
The study of the photophysical properties (thermal - thermogravimetric analysis and optical - absorption, emission in the solution and in powder, quantum efficiency of emission and efficient fluorescence lifetime in the solution) with the focus on the influence of the number of substituted 1-decyl-1H-1,2,3-triazole groups at the non-K region of pyrene structure. To the best of our knowledge, the investigation of the impact of the number of heteroaryl groups at the non-K region of pyrene is reported for the first time. The obtained results for monosubstituted derivative (1) were compared to di- (2, 3) and tetra- (4) analogues previously reported by us in the literature. In addition, theoreti…
Extraordinary rocks from the peak ring of the Chicxulub impact crater: P-wave velocity, density, and porosity measurements from IODP/ICDP Expedition …
2018
Joint International Ocean Discovery Program and International Continental Scientific Drilling Program Expedition 364 drilled into the peak ring of the Chicxulub impact crater. We present P-wave velocity, density, and porosity measurements from Hole M0077A that reveal unusual physical properties of the peak-ring rocks. Across the boundary between post-impact sedimentary rock and suevite (impact melt-bearing breccia) we measure a sharp decrease in velocity and density, and an increase in porosity. Velocity, density, and porosity values for the suevite are 2900–3700 m/s, 2.06–2.37 g/cm3, and 20–35%, respectively. The thin (25 m) impact melt rock unit below the suevite has velocity measurements…
Improving Small Molecule pKa Prediction Using Transfer Learning With Graph Neural Networks
2022
Enumerating protonation states and calculating microstate pKa values of small molecules is an important yet challenging task for lead optimization and molecular modeling. Commercial and non-commercial solutions have notable limitations such as restrictive and expensive licenses, high CPU/GPU hour requirements, or the need for expert knowledge to set up and use. We present a graph neural network model that is trained on 714,906 calculated microstate pKa predictions from molecules obtained from the ChEMBL database. The model is fine-tuned on a set of 5,994 experimental pKa values significantly improving its performance on two challenging test sets. Combining the graph neural network model wit…
Methodological approach for evaluating the geo-exchange potential: VIGOR Project
2012
In the framework of VIGOR Project, a national project coordinated by the Institute of Geosciences and Earth Resources (CNR-IGG) and sponsored by the Ministry of Economic Development (MiSE), dedicated to the evaluation of geothermal potential in the regions of the Convergence Objective in Italy (Puglia, Calabria, Campania and Sicily), is expected to evaluate the ability of the territory to heat exchange with the ground for air conditioning of buildings. To identify the conditions for the development of low enthalpy geothermal systems collected and organized on a regional scale geological and stratigraphic data useful for the preparation of a specific thematic mapping, able to represent in a …
Bright Blue Phosphorescence from Cationic Bis-Cyclometalated Iridium(III) Isocyanide Complexes
2012
We report new bis-cyclometalated cationic indium(III) complexes [((CN)-N-boolean AND)(2)Ir(CN-tert-Bu)(2)](CF3SO3) that have tert-butyl isocyanides as neutral auxiliary ligands and 2-phenylpyridine or 2-(4'-fluoropheny1)-R-pyridines (where R is 4-methoxy, 4-tert-butyl, or 5-trifluoromethyl) as (CN)-N-boolean AND ligands. The complexes are white or pale yellow solids that show irreversible reduction and oxidation processes and have a large electrochemical gap of 3.58-3.83 V. They emit blue or bluegreen phosphorescence in liquid/solid solutions from a cyclometalating-ligand-centered excited state. Their emission spectra show vibronic structure with the highest-energy luminescence peak at 440-…
Effects of Candelilla and Carnauba Wax Incorporation on the Functional Properties of Edible Sodium Caseinate Films
2020
International audience; The aim of this study was to evaluate the effects of candelilla (CAN) or carnauba wax (CAR) incorporation on functional properties of edible sodium caseinate (CAS) films. Glycerol and Tween-80 were used as the plasticizer and the emulsifier, respectively. The results showed that the incorporation of waxes increased film opacity, total color differences (∆E), and mechanical resistance and reduced film lightness, water vapor permeability (WVP), and elongation at break. Scanning electron microscopy showed heterogeneous structure of emulsion films with regular distribution of lipid particles. A different internal arrangement was observed as a function of the film composi…
Multinuclear Cytotoxic Metallodrugs: Physicochemical Characterization and Biological Properties of Novel Heteronuclear Gold-Titanium Complexes
2011
An unprecedented series of titanocene-gold bi- and trimetallic complexes of the general formula [[(η(5)-C(5)H(5))(μ-η(5):κ(1)-C(5)H(4)(CH(2))(n)PPh(2))TiCl(2)](m)AuCl(x)](q+) (n = 0, 2, or 4; m = 1, x = 1, q = 0 or m = 2, x = 0, q = 1) have been prepared and characterized spectroscopically. The luminescence spectroscopy and photophysics of one of the compounds, [[(η(5)-C(5)H(5))(μ-η(5):κ(1)-C(5)H(4)PPh(2))TiCl(2)](2)Au]PF(6), have been investigated in 2MeTHF solution and in the solid state at 77 and 298 K. Evidence for interfragment interactions based on the comparison of electronic band positions and emission lifetimes, namely, triplet energy transfer (ET) from the Au- to the Ti-containing…
Recent Advances of Spin Crossover Research
2004
Thermal spin transition (spin crossover), one of the most fascinating dynamic electronic structure phenomena occurring in coordination compounds of third row transition metal ions, mostly of iron(II), iron(III) and cobalt(II) with critical ligand field strengths competing with the spin pairing energy, has attracted increasing attention by many research groups. One of the reasons is the promising potential for practical applications. In this chapter we intend to cover essential recent work, primarily accomplished within the European research network on "Thermal and Optical Switching of Molecular Spin States (TOSS)". New spin crossover compounds and their thermal spin transition behaviour, al…
Comparative study on the quality characteristics of some Egyptian mango cultivars used for food processing
2016
This study aims to investigate the physical, chemical, rheological and sensorial properties of six common mango (Mangifera indica) cultivars in Egypt. These common cultivars were Alfonse, Sedeka, Awis, Sinara, Sukari and Zibdia. Weights of mango fruits ranged between 246.6 and 549.2 g. The highest significant value of sphericity was in Alfonse fruits (0.82), whereas the lowest value was 0.58 in Sinara fruits. The highest firmness value was 29.51 N in Sedeka fruits. The highest elasticity was 1.16 N/mm for Sukari fruits. The significantly color intensity chroma was recorded by Sinara, whereas the highest total color index (ΔE) was 88.41 for Sedeka mango cultivar. The significantly lowest pH …
An insight into the interaction between functionalized thermoplastic elastomer and layered double hydroxides through rheological investigations
2018
Abstract Nanocomposites based on maleated poly(styrene-(ethylene-co-butylene)-styrene) copolymer (SEBSgMA) and organo-modified layered double hydroxide (OLDH) have been formulated with the aim to investigate the effects of interfacial interactions between the grafted maleic anhydride groups of the copolymer and the OLDH nanolayers on the rheological properties of nanocomposites. The spectroscopic analysis indicates the establishment of specific polymer/nanofiller interactions, whose extent has been highlighted through morphological and rheological investigations. Specifically, oscillatory melt rheology and shear relaxation tests have been considered in order to deeply investigate the interf…