Search results for "density functional theory calculation"
showing 7 items of 7 documents
High-valent bis(oxo)-bridged dinuclear manganese oxamates: Synthesis, crystal structures, magnetic properties, and electronic structure calculations …
2007
[EN] Two novel bis(oxo)-bridged dinuclear manganese(IV) complexes with the binucleating ligand o-phenylenebis(oxamate) (opba), formulated as (Me4N)(4)[Mn2O2(opba)(2)] (1a) and (Me4N)(2)(Ph4P)(2)[Mn2O2(opba)(2)] (.) 8H(2)O (1b), have been synthesized and characterized structurally and magnetically. Like the parent complex (Ph4P)(4)[Mn2O2(opba)(2)] (.) 4H(2)O (1c), they possess unique Mn-2(mu-O)(2) bridging cores with two additional o-phenylenediamidate bridges which lead to exceptionally short Mn-Mn distances (2.63-2.67 angstrom) and fairly bent Mn-O-Mn angles (93.8-95.5 degrees). Complexes 1a-c show a moderate to strong antiferromagnetic coupling between the two high-spin Mn-IV ions through…
Metalloporphyrin intercalation in liposome membranes: ESR study
2010
Liposomes characterized by membranes featuring diverse fluidity (liquid-crystalline and/or gel phase), prepared from egg yolk lecithin (EYL) and dipalmitoylphosphatidylcholine (DPPC), were doped with selected metalloporphyrins and the time-related structural and dynamic changes within the lipid double layer were investigated. Porphyrin complexes of Mg(II), Mn(III), Fe(III), Co(II), Ni(II), Cu(II), Zn(II), and the metal-free base were embedded into the particular liposome systems and tested for 350 h at 24°C using the electron spin resonance (ESR) spin probe technique. 5-DOXYL, 12-DOXYL, and 16-DOXYL stearic acid methyl ester spin labels were applied to explore the interior of the lipid bila…
Quantitative Analysis of the Interactions of Metal Complexes and Amphiphilic Systems: Calorimetric, Spectroscopic and Theoretical Aspects.
2022
Metals and metal-based compounds have many implications in biological systems. They are involved in cellular functions, employed in the formation of metal-based drugs and present as pollutants in aqueous systems, with toxic effects for living organisms. Amphiphilic molecules also play important roles in the above bio-related fields as models of membranes, nanocarriers for drug delivery and bioremediating agents. Despite the interest in complex systems involving both metal species and surfactant aggregates, there is still insufficient knowledge regarding the quantitative aspects at the basis of their binding interactions, which are crucial for extensive comprehension of their behavior in sol…
A potential solution to avoid overdose of mixed drugs in the event of Covid-19: Nanomedicine at the heart of the Covid-19 pandemic.
2021
Since 2020, the world is facing the first global pandemic of 21st century. Among all the solutions proposed to treat this new strain of coronavirus, named SARS-CoV-2, the vaccine seems a promising way but the delays are too long to be implemented quickly. In the emergency, a dual therapy has shown its effectiveness but has also provoked a set of debates around the dangerousness of a particular molecule, hydroxychloroquine. In particular, the doses to be delivered, according to the studies, were well beyond the acceptable doses to support the treatment without side effects. We propose here to use all the advantages of nanovectorization to address this question of concentration. Using quantum…
Conformational investigation of α,β‐dehydropeptides. XV: N‐acetyl‐α,β‐dehydroamino acid N ′N ′‐dimethylamides: conformational properties from infrare…
2005
The FTIR spectra were analysed in the region of the nu(s)(N-H), AI(C=O) and nu(s)(Calpha=Cbeta) bands for a series of Ac-DeltaXaa-NMe2, where DeltaXaa = DeltaAla, (Z)-DeltaAbu, (Z)-DeltaLeu, (Z)-DeltaPhe and DeltaVal, to determine a predominant solution conformation of these alpha,beta-dehydropeptide-related molecules. Measurements were taken in CCl4, DCM and MeCN solutions. In the same way, spectra of saturated analogues Ac-Xaa-NMe2, where Xaa = Ala, Abu, Leu, Phe and Val, were investigated. To help interpret the spectroscopic results, conformational maps were calculated by the B3LYP/6-31+G** method. Also, the relative energies of all conformers of the dehydro compounds in vacuo as well as…
Dynamics of Metal Centers Monitored by Nuclear Inelastic Scattering
2005
Nuclear inelastic scattering of synchrotron radiation has been used now since 10 years as a tool for vibrational spectroscopy. This method has turned out especially useful in case of large molecules that contain a M\"ossbauer active metal center. Recent applications to iron-sulfur proteins, to iron(II) spin crossover complexes and to tin-DNA complexes are discussed. Special emphasis is given to the combination of nuclear inelastic scattering and density functional calculations.
Gallium preference for the occupation of tetrahedral sites in Lu3(Al5-xGax)O12multicomponent garnet scintillators according to solid-state nuclear ma…
2019
Abstract In this study, the distributions of aluminum and gallium atoms over the tetrahedral and octahedral sites in the garnet structure were investigated in mixed Lu3Al5-xGaxO12 crystals by using 27Al and 71Ga magic angle spinning nuclear magnetic resonance (NMR) and single crystal 71Ga NMR. The experimental study was supported by theoretical calculations based on density functional theory (DFT) in order to predict the trends in terms of the substitutions of Al by Ga in the mixed garnets. Both the experimental and theoretical results indicated the non-uniform distribution of Al and Ga over the tetrahedral and octahedral sites in the garnet structure, with a strong preference for Ga occupy…