Search results for "Theoretical Chemistry"
showing 10 items of 8456 documents
Titanium and Vanadium Catalysts with 2-Hydroxyphenyloxazoline and Oxazine Ligands for Ethylene-Norbornene (co)Polymerization
2019
A series of titanium and vanadium complexes with oxazoline 2-(4,5-dihydro-1,3-oxazol-2-yl)phenol (L1), 2-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenol (L2), and oxazine 2-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenol (L3) ligands were synthesized, and their structures were determined by NMR and MS methods as (L)2MtCl2. The vanadium complexes were found to be highly active in ethylene (7300 kgPE/(molV·
The role of the matrix-filler affinity on morphology and properties of polyethylene/clay and polyethylene/ compatibilizer/clay nanocomposites drawn f…
2009
In this work the structural variations and mechanical performance of polyethylene/clay nanocomposite drawn fibres, also in the presence ofcompatibilizer, such as a commercial maleic anhydride grafted polyethylene, PEgMA, was studied. In the isotropic state both systems show intercalated morphology.After spinning and cold drawing, by adding the nanoparticles, the tensile strength as a function of the draw ratio increases and this rise is more pronounced for the filled compatibilized system. The reduction of the elongation at break, on the contrary, is about the same for all the examined samples. The orientation of the macromolecules, evaluated by measurements of the birefringence and calorim…
Low-temperature single crystal X-ray diffraction and high-pressure Raman studies on [(CH3)2NH2]2[SbCl5]
2007
The structure of bis(dimethylammonium) pentachloroantimonate(III), [(CH{sub 3}){sub 2}NH{sub 2}]{sub 2}[SbCl{sub 5}], BDP, was studied at 15 K and ambient pressure by single-crystal X-ray diffraction as well as at ambient temperature and high pressures up to 4.87(5) GPa by Raman spectroscopy. BDP crystallizes in the orthorhombic Pnma space group with a=8.4069(4), b=11.7973(7), c=14.8496(7) A, and Z=4; R{sub 1}=0.0381, wR{sub 2}=0.0764. The structure consists of distorted [SbCl{sub 6}]{sup 3-} octahedra forming zig-zag [{l_brace}SbCl{sub 5}{r_brace}{sub n}]{sup 2n-} chains that are cross-linked by dimethylammonium [(CH{sub 3}){sub 2}NH{sub 2}]{sup +} cations. The organic and inorganic substr…
Cyclo- and Polyphosphazenes for Biomedical Applications
2022
Cyclic and polyphosphazenes are extremely interesting and versatile substrates characterized by the presence of -P=N- repeating units. The chlorine atoms on the P atoms in the starting materials can be easily substituted with a variety of organic substituents, thus giving rise to a huge number of new materials for industrial applications. Their properties can be designed considering the number of repetitive units and the nature of the substituent groups, opening up to a number of peculiar properties, including the ability to give rise to supramolecular arrangements. We focused our attention on the extensive scientific literature concerning their biomedical applications: as antimicrobial age…
Effect of Er3+-doping on 65GeS2-25Ga2S3-10CsCl glass probed by annihilating positrons
2019
Abstract Effect of Er3+-doping resulting in pronounced mid-IR fluorescence functionality was examined first in chalcohalide 65GeS2-25Ga2S3-10CsCl glass using positron annihilation lifetime (PAL) spectroscopy. The detected PAL spectra were reconstructed from unconstrained x2-term analysis employing two-state simple trapping model for one kind of positron trapping free-volume defects, the parameterization being performed at the example of 65GeS2-25Ga2S3-10CsCl glass doped with 0.6 at. % of Er3+. The observed decrease in positron trapping rate was proved to be primary void-evolution process in this Er-activated glass, like in many other chalcogenide glasses affected by rare earth doping. The n…
Diversity of Isomerization Patterns and Protolytic Forms in Aminocarbene PdII and PtII Complexes Formed upon Addition of N,N′-Diphenylguanidine to Me…
2017
Reaction of the palladium(II) and platinum(II) isocyanide complexes cis-[MCl2(CNR)2] [M = Pd, R = C6H3(2,6-Me2) (Xyl), 2-Cl-6-MeC6H3, cyclohexyl (Cy), t-Bu, C(Me)2CH2(Me)3 (1,1,3,3-tetramethylbuth-1-yl abbreviated as tmbu); M = Pt, R = Xyl, 2-Cl-6-MeC6H3, Cy, t-Bu, and tmbu] with N,N′-diphenylguanidine (DPG) leads to DPG-derived metal-bound deprotonated acyclic diaminocarbene (ADC) species. This reaction occurs via a two-step process, involving the initial coupling of the guanidine with one of the isocyanides and leading to deprotonated monocarbene monochelated species, while the next addition grants the deprotonated bis-carbene bis-chelated metal compounds. DPG behaves as nucleophile, depr…
Fighting Antibiotic Resistance: New Pyrimidine-Clubbed Benzimidazole Derivatives as Potential DHFR Inhibitors
2023
The present work describes the design and development of seventeen pyrimidine-clubbed benzimidazole derivatives as potential dihydrofolate reductase (DHFR) inhibitors. These compounds were filtered by using ADMET, drug-likeness characteristics calculations, and molecular docking experiments. Compounds 27, 29, 30, 33, 37, 38, and 41 were chosen for the synthesis based on the results of the in silico screening. Each of the synthesized compounds was tested for its in vitro antibacterial and antifungal activities using a variety of strains. All the compounds showed antibacterial properties against Gram-positive bacteria (Staphylococcus aureus and Staphylococcus pyogenes) as well as Gram-negativ…
Pyrolytic behavior of lignocellulosic-based polysaccharides
2018
The thermochemical behavior of cellulose, glucomannan, and xylan was investigated by pyrolysis–gas chromatographymass spectrometry (Py-GC/MS). In each case, major GC-amenable condensable products were classified into several compound groups, and the formation of these monomer-related fragments from the model substance samples was determined at 500, 600, and 700 C with a residence time of 5 s and 20 s. The results revealed that despite some general formation trends, no compound group was selectively formed at certain temperatures. Of the 11 product groups, the primary ones, including lactone, furan, and cyclopentenone derivatives, accounted for 72–85% (from cellulose), 86–90% (from glucomann…
Correspondence between generalized binomial field states and coherent atomic states
2008
We show that the N-photon generalized binomial states of electromagnetic field may be put in a bijective mapping with the coherent atomic states of N two-level atoms. We exploit this correspondence to simply obtain both known and new properties of the N-photon generalized binomial states. In particular, an over-complete basis of these binomial states and an orthonormal basis are obtained. Finally, the squeezing properties of generalized binomial state are analyzed.
Combined Spectroscopic and TD-DFT Analysis to Elucidate Substituent and Acidochromic Effects in Organic Dyes: A Case Study on Amino- versus Nitro-Sub…
2020
Made available in DSpace on 2020-12-12T01:33:30Z (GMT). No. of bitstreams: 0 Previous issue date: 2020-01-01 A combined spectroscopic and TD-DFT case study was performed, to identify a robust method to calculate the complex near UV/Vis absorption spectra of various amino- vs. nitro-substituted 2,4-diphenylquinolines, which vary strongly under neutral and successively acidic conditions. For this, different DFT functionals were tested for geometry optimization and the TD part to calculate the neutral and different protonated species in a fast screening approach, i. e. using single point calculations in an implicit solvent. Offset-corrected M06HF, hitherto only applied to polymers, was identif…