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11.
Leonardo M. da Costa Stanislav R. Stoyanov Raimundo N. Damasceno José Walkimar de M. Carneiro 《International journal of quantum chemistry》2013,113(24):2621-2628
Density Functional Theory (UB3LYP/6‐311++G(d,p)) calculations of the affinity of the pentaaqua nickel(II) complex for a set of phosphoryl [O?P(H)(CH3)(PhR)], imino [HN?C(CH3)(PhR)], thiocarbonyl [S?C(CH3)(PhR)] and carbonyl [O?C(CH3)(PhR)] ligands were performed, where R?NH2, OCH3, OH, CH3, H, Cl, CN, and NO2 is a substituent at the para‐position of a phenyl ring.The affinity of the pentaaqua nickel(II) complex for these ligands was analized and quantified in terms of interaction enthalpy (ΔH), Gibbs free energy (ΔG298), geometric and electronic parameters of the resultant octahedral complexes. The ΔH and ΔG298 results show that the ligand coordination strength increases in the following order: carbonyl < thiocarbonyl < imino < phosphoryl. This coordination strength order is also observed in the analysis of the metal‐ligand distances and charges on the ligand atom that interacts with the Ni(II) cation. The electronic character of the substituent R is the main parameter that affects the strength of the metal‐ligand coordination. Ligands containing electron‐donating groups (NH2, OCH3, OH) have more exothermic ΔH and ΔG298 than ligands with electron‐withdrawing groups (Cl, CN, NO2). The metal‐ligand interaction decomposed by means of the energy decomposition analysis (EDA) method shows that the electronic character of the ligand modulates all the components of the metal‐ligand interaction. The absolute softness of the free ligands is correlated with the covalent contribution to the instantaneous interaction energy calculated using the EDA method. © 2013 Wiley Periodicals, Inc. 相似文献
12.
Manoel Carneiro Oliveira‐Junior Aldaíza Salomão Monteiro Ernesto César Pinto Leal‐Junior Egberto Munin Rodrigo Aléxis Lazo Osório Wellington Ribeiro Rodolfo Paula Vieira 《Photochemistry and photobiology》2013,89(1):173-178
This study investigated the effects of low‐level laser therapy (LLLT) in the liver function, structure and inflammation in a experimental model of carbon tetrachloride (CCl4)‐induced liver cirrhosis. Wistar rats were divided into Control, LLLT, CCl4 and CCl4+LLLT groups. CCl4 groups received CCl4 (0.4 g kg?1; i.p.), three times a week, for 12 weeks. A 830 nm LLLT was performed with a continuous wave, 35 mW, 2.5 J cm?2 per point, applied to four points of the liver (right and left upper and lower extremities, in the four lobes of the liver) for 2 weeks. Liver structure and inflammation (cirrhotic areas, collagen deposition, inflammation, density of Kupffer and hepatic stellate cells) and function (aspartate aminotransferase, alkaline phosphatase, gamma glutamyltransferase, lactate dehydrogenase, total proteins and globulins) were evaluated. LLLT significantly reduced CCl4‐increased aspartate aminotransferase (P < 0.001), alkaline phosphatase (P < 0.001), gamma‐glutamyl transferase (P < 0.001) and lactate dehydrogenase (P < 0.01) activity, as well as total proteins (P < 0.05) and globulins (P < 0.01). LLLT also reduced the number of cirrhotic areas, the collagen accumulation and the hepatic inflammatory infiltrate. Of note, LLLT reduced CCl4‐increased number of Kupffer cells (P < 0.05) and hepatic stellate cells (P < 0.05). We conclude that LLLT presents beneficial effects on liver function and structure in an experimental model of CCl4‐induced cirrhosis. 相似文献
13.
Dr. Nataliia S. Kariaka Dr. Victor A. Trush Dr. Viktoriya V. Dyakonenko Dr. Svitlana V. Shishkina Dr. Sergii S. Smola Dr. Nataliia V. Rusakova Dr. Tetiana Y. Sliva Dr. Paula Gawryszewska Dr. Albano N. Carneiro Neto Prof. Dr. Oscar L. Malta Prof. Dr. Vladimir M. Amirkhanov 《Chemphyschem》2022,23(14):e202200129
New lanthanide dimethyl-N-benzoylamidophosphate (HL) based tetrakis-complexes NEt4[LnL4] (Ln3+=La, Nd, Sm, Eu, Gd, Tb, Dy) are reported. The complexes are characterized by means of NMR, IR, absorption, and luminescent spectroscopy as well as by elemental, X-Ray, and thermal gravimetric analyses. The phenyl groups of the four ligands of the complex anion are directed towards one side, while the methoxy groups are directed in the opposite side, which makes the complexes under consideration structurally similar to calixarenes. The effect of changing the alkali metal counterion to the organic cation NEt4+ on the structure and properties of the tetrakis-complex [LnL4]- is analyzed. The complexes exhibit bright characteristic for respective lanthanides luminescence. Rather high intensity of the band of 5D0→7F4 transition, observed in the luminescence spectrum of NEt4[EuL4], is discussed based on theoretical calculations. 相似文献
14.
Leonardo Dalseno Antonino Júlia Rocha Gouveia Rogrio Ramos de Sousa Júnior Guilherme Elias Saltarelli Garcia Luara Carneiro Gobbo Lara Basílio Tavares Demetrio Jackson dos Santos 《Molecules (Basel, Switzerland)》2021,26(8)
Several efforts have been dedicated to the development of lignin-based polyurethanes (PU) in recent years. The low and heterogeneous reactivity of lignin hydroxyl groups towards diisocyanates, arising from their highly complex chemical structure, limits the application of this biopolymer in PU synthesis. Besides the well-known differences in the reactivity of aliphatic and aromatic hydroxyl groups, experimental work in which the reactivity of both types of hydroxyl, especially the aromatic ones present in syringyl (S-unit), guaiacyl (G-unit), and p-hydroxyphenyl (H-unit) building units are considered and compared, is still lacking in the literature. In this work, the hydroxyl reactivity of two kraft lignin grades towards 4,4′-diphenylmethane diisocyanate (MDI) was investigated. 31P NMR allowed the monitoring of the reactivity of each hydroxyl group in the lignin structure. FTIR spectra revealed the evolution of peaks related to hydroxyl consumption and urethane formation. These results might support new PU developments, including the use of unmodified lignin and the synthesis of MDI-functionalized biopolymers or prepolymers. 相似文献
15.
Beatriz Werneck Lopes Santos Daniel Carneiro Moreira Tatiana Karla dos Santos Borges Eloisa Dutra Caldas 《Molecules (Basel, Switzerland)》2022,27(8)
Banisteriopsis caapi is used to prepare the psychoactive beverage ayahuasca, and both have therapeutic potential for the treatment of many central nervous system (CNS) conditions. This study aimed to isolate new bioactive compounds from B. caapi extract and evaluate their biological activity, and that of the known β-carboline components of the plant (harmine, harmaline, and tetrahydroharmine), in BV-2 microglial cells, the in vivo activation of which is implicated in the physiopathology of CNS disorders. B. caapi extract was fractionated using semipreparative liquid chromatography (HPLC-DAD) and the exact masses ([M + H]+ m/z) of the compounds in the 5 isolated fractions were determined by high-resolution LC-MS/MS: F1 (174.0918 and 233.1289), F2 (353.1722), F3 (304.3001), F4 (188.1081), and F5 (205.0785). Harmine (75.5–302 µM) significantly decreased cell viability after 2 h of treatment and increased the number of necrotic cells and production of reactive oxygen species at equal or lower concentrations after 24 h. F4 did not impact viability but was also cytotoxic after 24 h. Most treatments reduced proinflammatory cytokine production (IL-2, IL-6, IL-17, and/or TNF), especially harmaline and F5 at 2.5 µM and higher concentrations, tetrahydroharmine (9.3 µM and higher), and F5 (10.7 µM and higher). The results suggest that the compounds found in B. caapi extract have anti-inflammatory potential that could be explored for the development of treatments for neurodegenerative diseases. 相似文献
16.
B. Mogensen R.H. Friend D. Jérome K. Bechgaard K. Carneiro 《Solid State Communications》1978,26(12):919-923
The resistivity of the organic conductor HMTSF-TNAP has been measured at pressures up to 25 kbar and at temperatures down to 1.2 K. Under pressure the increase in the stacking axis resistivity of HMTSF-TNAP (Δ2,2 -Bi(4,5-trimethylene-1,3-diselenole)-11,11′,12,12′-tetracyano-2m6- naphtoquinodimethane) below 47 K is reduced, although the transition temperature Tp falls at only 0.7 K kbar?1. This weak pressure dependence compared to that of HMTSF-TCNQ correlates with the larger resistivity anisotropy in the TNAP salt. 相似文献
17.
A simple, rapid and sensitive cyclic voltammetry method is described for the determination of the antihypertensive drug captopril in aqueous solution using a graphite paste electrode with rutin as mediator. The catalytic role of rutin in the oxidation of captopril was confirmed by the increase observed in anodic peak current at+0.44 V vs. SCE in the presence of the mediator. Anodic peak current varied linearly with the concentration of captopril in the dynamic range 0.2 to 1.0 mmol L?1. The method exhibited a limit of detection of 89.4 μmol L?1 and a reproducibility of 1 %, values that are comparable with those exhibited by other methodologies employing electrodes without any modification. The recovery rate for the determination of captopril in a pharmaceutical sample was good (91.21 %) suggesting that the described analytical technique would be effective in industrial applications whilst offering a number of advantages over published cyclic voltammetric methods. 相似文献
18.
Mean field calculations of the Peierls instability have been carried out for arbitrary bandfilling both in the case of free electrons as well as for the tightbinding approximation. New expressions for Δ(0) and Tp are derived which change the experimentally derived λ to a more reasonable value. Δ(0)/kBTp may differ significantly from the BCS value 1.76 in the tightbinding approximation. 相似文献
19.
Ilda Abe Rafael E. de Ges Jos L. Fabris Hypolito J. Kalinowski Mrcia Müller Meire C. Fugihara Rosane Falate Barbara W. Diesel Ricardo C. Kamikawachi Carmen L. Barbosa 《Optics and Lasers in Engineering》2003,39(5-6):537-548
In this work, we report production and modelling of both Bragg gratings and rocking filters in high birefringence fibre optics. Bragg gratings are produced by UV (257.0 nm) external interferometric exposition of a frequency-doubled Ar+ ion laser, whereas for rocking filters formation the visible Ar+ ion laser lines in 488.0 and 514.5 nm are used in an internal method. The spectral characteristics due to the birefringence properties are studied through numerical methods and experimental techniques. The spectral responsivity of the structures under temperature changes and stress application is presented. 相似文献
20.
J.S. Alcaniz H.A. Borges S. Carneiro J.C. Fabris C. Pigozzo W. Zimdahl 《Physics letters. [Part B]》2012
We demonstrate that creation of dark-matter particles at a constant rate implies the existence of a cosmological term that decays linearly with the Hubble rate. We discuss the cosmological model that arises in this context and test it against observations of the first acoustic peak in the cosmic microwave background (CMB) anisotropy spectrum, the Hubble diagram for supernovas of type Ia (SNIa), the distance scale of baryonic acoustic oscillations (BAO) and the distribution of large scale structures (LSS). We show that a good concordance is obtained, albeit with a higher value of the present matter abundance than in the ΛCDM model. We also comment on general features of the CMB anisotropy spectrum and on the cosmic coincidence problem. 相似文献