Relative Populations and IR Spectra of Cu Cluster at Finite Temperature Based on DFT and Statistical Thermodynamics Calculations.

The relative populations of Cu isomers depend to a great extent on the temperature. Density functional theory and nanothermodynamics can be combined to compute the geometrical optimization of isomers and their spectroscopic properties in an approximate manner. In this article, we investigate entropy-driven isomer distributions of Cu clusters and the effect of temperature on their IR spectra.

Theoretical Prediction of Structures, Vibrational Circular Dichroism, and Infrared Spectra of Chiral BeB Cluster at Different Temperatures.

Lowest-energy structures, the distribution of isomers, and their molecular properties depend significantly on geometry and temperature. Total energy computations using DFT methodology are typically carried out at a temperature of zero K; thereby, entropic contributions to the total energy are neglected, even though functional materials work at finite temperatures. In the present study, the probability of the occurrence of one particular BeB isomer at temperature T is estimated by employing Gibbs free energy computed within the framework of quantum statistical mechanics and nanothermodynamics.

Synthesis and experimental/computational characterization of sorghum procyanidins-gelatin nanoparticles.

In this research, sorghum procyanidins (PCs) and procyanidin B1 (PB1) were encapsulated in gelatin (Gel) to form nanoparticles as a strategy to maintain their stability and bioactivity and for possible applications as inhibitors of metalloproteinases (MMPs) of the gelatinase type. Encapsulation was carried out by adding either PCs or PB1 to an aqueous solution of A- or B-type Gel (GelA or GelB) at different concentrations and pH. Under this procedure, the nanoparticles PCs-GelA, PCs-GelB, PB1-GelA, and PB1-GelB were synthesized and subsequently characterized by experimental and computational methods.

Chemical composition and antioxidant-prooxidant potential of a polyphenolic extract and a proanthocyanidin-rich fraction of apple skin.

The apple is a food rich in diverse classes of polyphenols (PP), among which the proanthocyanidins (PCs), which are primarily concentrated in the skin, are one of the most abundant. These compounds are of considerable interest for their possible positive health effects because of their antioxidant properties. However, depending on the classes of PP present (chemical composition) and their relative concentrations in the apple skin, their antioxidant effects vary and some of their components can even generate prooxidant effects.

Development of an antioxidant biomaterial by promoting the deglycosylation of rutin to isoquercetin and quercetin.

Quercetin-3-O-rutinoside (rutin), quercetin-3-O-glucoside (isoquercetin) and quercetin have shown antioxidant, cytoprotective, vasoprotective, antiproliferative and antiinflammatory properties. The aim of this work was to determine the conversion of rutin to isoquercetin and quercetin during the production of poly(l-lactic acid) films with potential to deliver these flavonoids toward tissues, pharmaceuticals or food matrices. Three poly(l-lactic acid) formulations with 17.

Computational study of the structure-free radical scavenging relationship of procyanidins.

Procyanidins (PCs) are effective free radical scavengers, however, their antioxidant ability is variable because they have different degrees of polymerisation, are composed by distinct types of subunits and are very susceptible to changes in conformation. In this work the structure-free radical scavenging relationship of monomers, dimers and trimers of PCs was studied through the hydrogen atom transfer (HAT), sequential proton-loss electron-transfer (SPLET) and single electron transfer followed by proton transfer (SET-PT) mechanisms in aqueous phase, employing the Density Functional Theory (DFT) computational method. The structure-free radical scavenging relationship of PCs showed a very similar behaviour in HAT and SET-PT mechanisms, but very different in the SPLET mechanism.

Spectroscopic and computational study of the major oxidation products formed during the reaction of two quercetin conformers with a free radical.

The goal of this research was to determine whether there are differences between the major oxidation products formed during the reaction of quercetin unhydrate (QUH) or quercetin dihydrate (QDH) with the 2,2-diphenyl-1-picrylhydrazyl free radical (DPPH), as well as to identify some properties of these products. The study was carried out employing spectroscopic and computational methods, in order to know the effect of different conformations of quercetin on the mechanism of free radical scavenging. The results demonstrated that although the same oxidation products may be formed from QUH and QDH, their properties and the predominant product were different in each.