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41.
Eric Iván Sánchez‐Flores Rodrigo Chávez‐Calvillo Todd A. Keith Gabriel Cuevas Tomás Rocha‐Rinza Fernando Cortés‐Guzmán 《Journal of computational chemistry》2014,35(10):820-828
The topological analysis of the electron density for electronic excited states under the formalism of the quantum theory of atoms in molecules using time‐dependent density functional theory (TDDFT) is presented. Relaxed electron densities for electronic excited states are computed by solving a Z‐vector equation which is obtained by means of the Sternheimer interchange method. This is in contrast to previous work in which the electron density for excited states is obtained using DFT instead of TDDFT, that is, through the imposition of molecular occupancies in accordance with the electron configuration of the excited state under consideration. Once the electron density of the excited state is computed, its topological characterization and the properties of the atoms in molecules are obtained in the same manner that for the ground state. The analysis of the low‐lying singlet and triplet vertical excitations of CO and C6H6 are used as representative examples of the application of this methodology. Altogether, it is shown how this procedure provides insights on the changes of the electron density following photoexcitation and it is our hope that it will be useful in the study of different photophysical and photochemical processes. © 2014 Wiley Periodicals, Inc. 相似文献
42.
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
43.
Magon CJ Lima JF Ribeiro RR Martins MJ 《Journal of magnetic resonance (San Diego, Calif. : 1997)》2007,184(1):176-183
When the spin Hamiltonian is a linear function of the magnetic field intensity the resonance fields can be determined, in principle, by an eigenfield equation. In this report, we show a new technical approach to the resonance field problem where the eigenfield equation leads to a dynamic equation or, more specifically, to a first order differential equation of a variable L(x), where x is associated with the magnetic field h. Such differential equation has the property that: its stationary solution is the eigenfield equation and the spectral information contained in L(x) is directly related to the resonance spectrum. Such procedure, known as the "harmonic inversion problem" (HIP), can be solved by the "filter diagonalization method" (FDM) providing sufficient precision and resolution for the spectral analysis of the dynamic signals. Some examples are shown where the resonance fields are precisely determined in a single procedure, without the need to solve eigenvalue equations. 相似文献
44.
45.
Photodynamic Therapy Efficacy Enhanced by Dynamics: The Role of Charge Transfer and Photostability in the Selection of Photosensitizers 下载免费PDF全文
Prof. Luis G. Arnaut Prof. Mariette M. Pereira Dr. Janusz M. Dąbrowski Elsa F. F. Silva Dr. Fábio A. Schaberle Dr. Artur R. Abreu Luís B. Rocha Dr. Madalina M. Barsan Prof. Krystyna Urbańska Prof. Grażyna Stochel Prof. Christopher M. A. Brett 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(18):5346-5357
Progress in the photodynamic therapy (PDT) of cancer should benefit from a rationale to predict the most efficient of a series of photosensitizers that strongly absorb light in the phototherapeutic window (650–800 nm) and efficiently generate reactive oxygen species (ROS=singlet oxygen and oxygen‐centered radicals). We show that the ratios between the triplet photosensitizer–O2 interaction rate constant (kD) and the photosensitizer decomposition rate constant (kd), kD/kd, determine the relative photodynamic activities of photosensitizers against various cancer cells. The same efficacy trend is observed in vivo with DBA/2 mice bearing S91 melanoma tumors. The PDT efficacy intimately depends on the dynamics of photosensitizer–oxygen interactions: charge transfer to molecular oxygen with generation of both singlet oxygen and superoxide ion (high kD) must be tempered by photostability (low kd). These properties depend on the oxidation potential of the photosensitizer and are suitably combined in a new fluorinated sulfonamide bacteriochlorin, motivated by the rationale. 相似文献
46.
J. A. Souza-Corrêa C. Oliveira V. M. Nascimento L. D. Wolf E. O. Gómez G. J. M. Rocha J. Amorim 《Applied biochemistry and biotechnology》2014,172(3):1663-1672
Atmospheric pressure O2 plasma was used to produce ozone in order to treat sugarcane bagasse as a function of particle sizes. The fixed bagasse moisture content was 50 %. The delignification efficiency had small improvement due to ozonation process as a function of particle size, varying from 75 up to 80 %. Few amounts of hemicellulose were removed, but the ozonation has not been affected significantly with particle size variance as well (from 30 up to 35 %). The cellulose presented some losses below 1.0 mm size (8–15 %) which was an unexpected result. The conversion of cellulose content into free sugar has shown a significant increase as the particle size has diminished as well. The best condition of the bagasse particle size was for 0.08 mm. For this case, a great quantity of cellulose (78.8 %) was converted into glucose. Optical absorption spectroscopy was applied to determine ozone concentrations in real time where the samples with typical bagasse particle sizes equal or below to 0.5 mm had shown a better absorption of ozone in comparison with greater particle size samples. 相似文献
47.
Ribeiro Geyse Adriana Corrêa da Rocha Cláudia Quintino Veloso William Barros Dantas Luiza Maria Ferreira Richter Eduardo Mathias da Silva Iranaldo Santos Tanaka Auro Atsushi 《Journal of Solid State Electrochemistry》2020,24(8):1759-1768
Journal of Solid State Electrochemistry - Rapid methods using batch injection analysis (BIA) with amperometric detection were developed for the determination of quercetin extracted from the... 相似文献
48.
Michaela Kohlov Susana Rocha Clia Gomes Amorim Alberto de Nova Araújo Alice Santos‐Silva Petr Solich Maria Conceio Branco da Silva Montenegro 《Macromolecular bioscience》2020,20(7)
The reduction of free radicals by bioactive membranes used for hemodialysis treatment is an important topic due to the constant rise of oxidative stress‐associated cardiovascular mortality by hemodialysis patients. Therefore, it is urgent to find an effective solution that helps to solve this problem. Polysulfone membranes enriched with α‐lipoic acid, α‐tocopherol, and with both components are fabricated by spin coating. The antioxidant properties of these membranes are evaluated in vitro by determining the lipid‐peroxidation level and the total antioxidant status of the blood plasma. The biocompatibility is assessed by quantifying the protein adsorption, platelet adhesion, complement activation, and hemolytic effect. All types of membranes show in vitro antioxidant activity and a trend to reduce oxidative stress in vivo; the best results show membranes prepared with a combination of both compounds and prove to be nonhemolytic and hemocompatible. Moreover, the membrane specific separation ability for the main waste products is not affected by antioxidants incorporation. 相似文献
49.
Sayonara Maria Calado Gonçalves Glória Najara Silva Ivan da Rocha Pitta Moacyr Jesus Barreto de Melo Rêgo Simone Cristina Baggio Gnoato 《Natural product research》2020,34(12):1702-1711
AbstractBetulin (BE) is a pentacyclic triterpenes, obtained from natural sources and with several biological activities described, such as anti-tumoral and anti-inflammatory activities. The BE esterification at hydroxyl group (C-3 and C-28) resulted in five new ester derivatives with different numbers of carbons or halogens (chlorine and fluorine). Among these BE derivatives, two (2a e 2c) were able to significantly decrease IFN-g (*p?=?0.0391; **p?=?0.0156) and 2c modulated the expression of COX-2 better than Dexamethasone (DEXA). Regarding to cytotoxic assay, the best results were obtained for BE without modifications, with emphasis on tumoral cell lines Raji and MCF-7. The derivatives 2a and 2c showed immunomodulation activity (for the cytokines IFN-g). The presence of chorine in BE seems to be important for the ability of modulate COX-2 expression, since the ester chloride derivative 2c at 100?μM is more powerful inhibitor of COX-2 than DEXA. 相似文献
50.
Thaís Silva da Rocha Alessandro de Lima Jurandy do Nascimento Silva Geni Rodrigues Sampaio Rosana Aparecida Manlio Soares Freitas Renan Danielski Adriano Costa de Camargo Fereidoon Shahidi Elizabeth Aparecida Ferraz da Silva Torres 《Molecules (Basel, Switzerland)》2022,27(3)
Jua (juá in Portuguese) is an underexplored fruit from Brazil’s northeast. This fruit is rich in antioxidant substances. However, there is a dearth of information about jua’s bioactive potential. The present study evaluated two extraction methods (continuous agitation and ultrasound-assisted extraction—UAE) and employed three different solvents (water, ethanol, and acetone) to efficiently recover soluble phenolic compounds. Aqueous extracts obtained by UAE showed the highest total phenolic content (TPC) and antiradical activity. Besides being an eco-friendly procedure, extraction and/or solubility in an aqueous medium is also important for food application. Ellagic acids were the predominant phenolics (80%) found in aqueous jua pulp extract obtained by UAE, as determined by HPLC, while its TPC was 405.8 gallic acid equivalent per gram of fruit. This extract also exhibited a higher scavenging activity towards peroxyl radicals when compared to that of several other fruits from the literature, including grape, strawberry, cranberry, and walnuts, which are known references in terms of antioxidants. This is the first report that demonstrates jua pulp’s potential as an alternative source of ellagic acid and other phenolic acids and flavonoids. Therefore, the outcome of this study provides new information that can be useful for functional food and nutraceutical industries. 相似文献