Search results for "Organi"
showing 10 items of 47159 documents
First-principles studies of Ni–Ta intermetallic compounds
2012
National Natural Science Foundation of China [51131002, 50772018]; Program for New Century Excellent Talents in Universities of China [NCET-07-0139]; NSERC; CRC
Structural phase transition in [(C2H5)4N][(CH3)4N]ZnCl4
2019
The hybrid crystal [(C2H5)4N][(CH3)4N]ZnCl4 was studied using several experimental methods. DSC studies revealed the first order phase transition to the high temperature phase at about 496 K. This phase transition was confirmed in dielectric studies. Optical observation revealed the domain structure appearance characteristic for that of the phase transition between tetragonal and orthorhombic phases. This phase transition shows a lowering of symmetry as in the case of bromide analogs. Additionally, the optical studies showed the appearance of a number of cracks in the sample and in some cases, the samples became milky after cooling from the high temperature to the room temperature phase.
Fundamentals on the Molecular Mechanism of Action of Antimicrobial Peptides
2019
Abstract Antimicrobial peptides (AMPs) are produced by several organisms as their first line of defense. Constituted by amino acids, they may present different mechanisms of action. The antimicrobial activity can be used by the peptide-producing organism itself, as innate immune strategy, or in the industry, applying as natural source preservatives. Understanding the possibilities of the operation of these compounds is a prerequisite for the development of effective uses, as well as for the establishment of combinations, which can even expand their applications considering the possibilities of genetic manipulations. Thus, the objective of this article is to review the basic principles of AM…
Synthesis of Eu<sup>2+</sup> and Dy<sup>3+</sup> Doped Strontium Aluminates and their Properties
2016
Strontium aluminate phosphors were synthesized by the solution combustion method using citric acid, urea or glycine as reducing agent and europium and dysprosium as dopants. The content of both dopants was in the range of 1 – 2 mol%. Dependence of phase composition, crystallite size and specific surface area on calcinations temperature, used reducing agents and dopants were determined. Luminescent properties of the calcinated at 1300 °C powders contained SrAl2O4 (90 %) and Sr4Al24O25 (10%) phases with crystallite size of 80 nm were determined.
Thermal oxidation of the intermetallic phases Al 8 Mo 3 and AlMo 3
2017
Abstract The thermal oxidation reactions of the intermetallic phases Al8Mo3 and AlMo3 were investigated and analyzed by ex-situ powder-x-ray diffraction (XRD), difference thermal analysis (DTA), thermogravimetry (TGA), and infrared spectroscopy (IR). The initial oxidation reactions in air were found to yield Al2O3 and AlMo3 in the case of Al8Mo3 (Tonset =725 °C), and MoO3 as well as Al8−xMo3 (Tonset =435 °C) for the pure intermetallic phase AlMo3, respectively. Thus, both intermetallic phases are coexisting in an equilibrium within a temperature range of 300 °C under oxidizing conditions. The formation of β-Al2(MoO4)3 followed the second oxidizing process of the respective minority componen…
Unexpected Substituent Effects in the Iso-Heterocyclic Boulton-Katritzky Rearrangement of 3-Aroylamino-5-methyl-1,2,4-oxadiazoles: A Mechanistic Stud…
2019
The kinetics of the iso-heterocyclic mononuclear rearrangement of some 3-aroylamino-5-methyl-1,2,4-ozadiazoles was carefully examined under largely variable acidic or alkaline conditions. This reaction may proceed via two different mechanistic pathways (an uncatalyzed and a base-catalyzed one), as accounted for also by the evaluation of the relevant activation parameters. Substituent effects, as quantified by means of the Hammett’s equation, appear relatively modest; however, they reveal some interesting anomalies, which enabled us to draw a very precise picture of the intimate reaction course.
Hexacarbonyls of Mo, W, and Sg: Metal–CO Bonding Revisited
2017
Calculations of the first bond dissociation energies (FBDEs) and other molecular properties of M(CO)6, where M = Mo, W, and Sg, have been performed using a variety of nonrelativistic and relativistic methods, such as ZORA-DFT, X2c+AMFI-CCSD(T), and Dirac–Coulomb density functional theory. The aim of the study is to assist experiments on the measurements of the FBDE of Sg(CO)6. We have found that, different from the results published earlier, the metal–CO bond in Sg(CO)6 should be weaker than that in W(CO)6. A comparison of the relativistic and nonrelativistic FBDE values, as well as molecular orbital and vibrational frequency analyses within both the nonrelativistic and relativistic approac…
Carbonyl compounds of Tc, Re, and Bh: Electronic structure, bonding, and volatility.
2018
Calculations of molecular properties of M(CO)5 and MH(CO)5, where M = Tc, Re, and Bh, and of the products of their decomposition, M(CO)4 and MH(CO)4, were performed using density functional theory and coupled-cluster methods implemented in the relativistic program suits such as ADF, DIRAC, and ReSpect. The calculated first M—CO bond dissociation energies (FBDEs) of Bh(CO)5 and BhH(CO)5 turned out to be significantly weaker than those of the corresponding Re homologs. The reason for that is the relativistic destabilization and expansion of the 6d AOs, responsible for weaker σ-forth and π-back donations in the Bh compounds. The relativistic FBDEs of M(CO)5 have, therefore, a Λ-shape behavior …
pKa at Quartz/Electrolyte Interfaces.
2016
Acidity of silanol sites at the crystalline quartz/aqueous electrolyte (NaCl, NaI, KCl) interfaces are calculated from ab initio molecular dynamics simulations. pKa’s are found to follow a combination of the cationic and anionic Hofmeister series in the order pKa(neat solution) < pKa(NaCl) < pKa(NaI) < pKa(KCl), in agreement with experimental measurements. Rationalization of this ranking is achieved in terms of the microscopic local solvation of the protonated silanols and their conjugated bases, the silanolates SiO–. The change in the pKa is the result of both water destructuring by alkali halides, as well as of the specific cation/SiO– interaction, depending on the electrolyte. M…
Heterogeneous Interactions between Gas-Phase Pyruvic Acid and Hydroxylated Silica Surfaces: A Combined Experimental and Theoretical Study
2019
The adsorption of gas-phase pyruvic acid (CH3COCOOH) on hydroxylated silica particles has been investigated at 296 K using transmission Fourier transform infrared (FTIR) spectroscopy and theoretical simulations. Under dry conditions (<1% relative humidity, RH), both the trans-cis (Tc) and trans-trans (Tt) pyruvic acid conformers are observed on the surface as well as the (hydrogen bonded) pyruvic acid dimer. The detailed surface interactions were further understood through ab initio molecular dynamics simulations. Under higher relative humidity conditions (above 10% RH), adsorbed water competes for surface adsorption sites. Adsorbed water is also observed to change the relative populations …