Search results for "ISOC"
showing 10 items of 301 documents
Azole-containing cationic bis-cyclometallated iridium(iii) isocyanide complexes: a theoretical insight into the emission energy and emission efficien…
2019
Using a density functional theory approach, we explore the emission properties of a family of bis-cyclometallated cationic iridium(iii) complexes of general formula [Ir(C^N)2(CN-tert-Bu)2]+ that have tert-butyl isocyanides as neutral auxiliary ligands. Taking the [Ir(ppy)2(CN-tert-Bu)2]+ complex (Hppy = 2-phenylpyridine) as a reference, the effect of replacing the pyridine ring in the cyclometallating ppy ligand by a five-membered azole ring has been examined. To this end, two series of complexes differing by the nature of the atom (either nitrogen or carbon) linking the azole to the phenyl ring of the cyclometallating ligand have been designed. Each series is composed of three molecules ha…
Thioether-Bearing Hyperbranched Polyether Polyols with Methionine-Like Side-Chains: A Versatile Platform for Orthogonal Functionalization
2016
The synthesis of thioether-bearing hyperbranched polyether polyols based on an AB/AB2 type copolymerization (cyclic latent monomers) is introduced. The polymers are prepared by anionic ring-opening multibranching copolymerization of glycidol and 2-(methylthio)ethyl glycidyl ether (MTEGE), which is conveniently accessible in a single etherification step. Slow monomer addition provides control over molecular weights. Moderate dispersities (Đ = 1.48–1.85) are obtained, given the hyperbranched structure. In situ 1H NMR copolymerization kinetics reveal reactivity ratios of rG = 3.7 and rMTEGE = 0.27. Using slow monomer addition, copolymer composition can be systematically varied, allowing for th…
TG/DTA-FTIR as a method for analysis of tall oil based rigid polyurethane foam decomposition gaseous products in a low oxygen environment
2020
Abstract This study is an investigation of the suitability of the thermogravimetry and differential thermal analysis method coupled with Fourier Transform Infrared spectrometry (TG/DTA-FTIR) for a thermal degradation gaseous product analysis of a rigid polyurethane-polyisocyanurate (PU-PIR) foam synthesised from high functionality tall oil fatty acids (TOFA) based polyols. The FTIR spectra of the TG-generated gaseous thermal degradation products of three PU-PIR formulations with varied high functionality TO based polyol content (45, 75 and 95 pbw) and a different tier of isocyanate (NCO) indexes (110, 150, 200, 300 and 400) for each formulation were compared to the spectra of a formulation …
Anisotropy of the stiffness and strength of rigid low-density closed-cell polyisocyanurate foams
2016
The cells of polymer foams are usually extended in the foam rise direction, causing a geometrical anisotropy, the degree of which, characterized by the cell aspect ratio R, depends on foam density and production method. Such elongated cell shape translates into anisotropy of the mechanical properties of foams. Rigid low-density closed-cell polyisocyanurate foams of apparent density ranging from ca. 30 to 75 kg/m3, containing polyols derived from renewable resources, have been produced and tested for the stiffness and strength in the foam rise and transverse directions in order to experimentally characterize their mechanical anisotropy. Analytical relations for foams with rectangular paralle…
Involvement of the long arm of chromosome 9 in medulloblastoma in an adult.
1997
Abstract Medulloblastoma is the most common primitive neuroectodermal tumor (PNET) in children, but is very rare in adults. An isochromosome for the long arms of 17, i(17q), is found in about 30% of pediatric cases. Cytogenetic studies in adults are very scarce; only six cases have been described cytogenetically: three cases had normal karyotype, two were studied partially, and another presented only two clonal structural anomalies: del(9)(q12) and del(11)(q22). We studied the chromosomes from medulloblastoma in a 27-year-old woman and found one hypotetraploid stemline with clonal alterations. In the structural anomalies, chromosomes 3, 9, 12, and i(17q) were involved. Chromosome 9 presente…
La legge di Okun e le trasformazioni del Mercato del Lavoro
2007
Okun’s law turns out from the relationship between economic growth and unemployment fluctuations of the American economy during the sixties. Following Okun’s conclusions several analysis tried to test the empirical relevance of the initial relation for different countries and historical periods. In this paper we propose an empirical application regarding Italian regions. As we have observed the inconsistency of Okun’s Law for the south of Italy, we tried to test the reason for the absence of significance in the analysed coefficients. Observing the particularly low levels of participation to labour market in this area, we propose other labour market indicators more compatible with a delayed …
Reaction between Indazole and Pd-Bound Isocyanides-A Theoretical Mechanistic Study
2018
The mechanism of the addition of indazole (Ind)&mdash
A Germanium Isocyanide Complex Featuring (n -> π*) Back-Bonding and Its Conversion to a Hydride/Cyanide Product via C–H Bond Activation under Mild Co…
2012
Reaction of the diarylgermylene Ge(Ar(Me(6)))(2) [Ar(Me(6)) = C(6)H(3)-2,6-(C(6)H(2)-2,4,6-(CH(3))(3))(2)] with tert-butyl isocyanide gave the Lewis adduct species (Ar(Me(6)))(2)GeCNBu(t), in which the isocyanide ligand displays a decreased C-N stretching frequency consistent with an n → π* back-bonding interaction. Density functional theory confirmed that the HOMO is a Ge-C bonding combination between the lone pair of electrons on the germanium atom and the C-N π* orbital of the isocyanide ligand. The complex undergoes facile C-H bond activation to produce a new diarylgermanium hydride/cyanide species and isobutene via heterolytic cleavage of the N-Bu(t) bond.
Understanding the different activities of highly promiscuous MbtI by computational methods
2012
Salicylate synthase from Mycobacterium tuberculosis, MbtI, is a highly promiscuous Mg(2+) dependent enzyme with up to four distinct activities detected in vitro: isochorismate synthase (IS), isochorismate pyruvate lyase (IPL), salicylate synthase (SS) and chorismate mutase (CM). In this paper, Molecular Dynamic (MD) simulations employing hybrid quantum mechanics/molecular mechanics (QM/MM) potentials have been carried out to get a detailed knowledge of the IS and the IPL activities at the molecular level. According to our simulations, the architecture of the MbtI active site allows catalyzing the two reactions: the isochorismate formation, by means of a stepwise mechanism, and the salicylat…
Modelling Photoionisation in Isocytosine: Potential Formation of Longer‐Lived Excited State Cations in its Keto Form
2021
The front cover artwork is provided by Dr. Javier Segarra-Martí (University of Valencia, Spain) and Prof. Michael J. Bearpark (Imperial College London, UK). The image shows the ultrafast photoionisation of DNA canonical nucleobase cytosine and the slower ionization process in non-canonical base isocytosine embedded within a DNA backbone. Read the full text of the Article at 10.1002/cphc.202100402.