Centro UTN QUITEX (Grupo de Investigación Química Teórica Experimental): Materiales subidos recientemente
Mostrando ítems 21-30 de 30
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Nature and strength of weak O···O interactions in nitryl halide dimers
(2022-12-14)The use of real space functions and molecular graphs has pushed some chemists to wonder: Are interactions between negatively charged oxygen atoms possible? In this contribution we analyze whether there is a real interaction ... -
Understanding the influence of alkali cations and halogen anions on the cooperativity of cyclic hydrogen-bonded rosettes in supramolecular stacks
(2022-11-07)Hydrogen-bonded supramolecular systems are known to obtain extra stabilization from the complexation with ions, like guanine quadruplex (GQ). They experience strong hydrogen bonds due to cooperative effects. To gain deeper ... -
Impact of covalent modifications on the hydrogen bond strengths in diaminotriazine supramolecules
(2022-04-14)Melamine (M) is a popular triamine triazine compound in the field of supramolecular materials. In this work, we have computationally investigated how substituents can be exploited to improve the binding strength of M ... -
How procyanidin C1 sticks to collagen : the role of proline rings
(2021-05-29)Molecular interactions between proteins and polyphenols are responsible for many natural phenomena like colloidal turbidity, astringency, denaturation of enzymes and leather tanning. Although these phenomena are well known, ... -
The impact of pirodextrin addition to improve physicochemical parameters of sorghum beer
(2021-06-28)The traditional sorghum beer brewed by African communities differs from the traditional beer obtained from barley, mainly in the absence of hops and in a higher acidity level. People diagnosed with celiac disease find it ... -
Understanding the chloride affinity of barbiturates for anion receptor design
(2021-02-25)Due to their potential binding sites, barbituric acid (BA) and its derivatives have been used in metal coordination chemistry. Yet their abilities to recognize anions remain unexplored. In this work, we were able to identify ... -
Impact of sorghum grain processing on morphological characteristics of particles of wholegrain sorghum flour
(2021-07-09)This work studies the physical characteristics of sorghum whole flour particles produced with grains reduced in tannins by hydrothermal treatment. Flours ground with two types of mills: a roll mill and a blade mill were ... -
Impact of confinement in multimolecular inclusion compounds of melamine and cyanuric acid
(2019-02-25)Supramolecular cavities can be found in clathrates and self-assembling capsules. In these computational experiments, we studiedthe effect of folding planar hydrogen-bonded supramolecules of melamine (M) and cyanuric acid ... -
Hydrothermal treatment to remove tannins in wholegrains sorghum, milled grains and flour
(2019-10-30)Pigmented sorghum with high content of tannins were studied in this work. Tannins bind to proteins and reduce their availability. A hydrothermal treatment was carried out to reduce tannins. A ... -
Designing self-assembled rosettes : why ammelineis a superior building block to melamine
(2019-02-01)In supramolecular chemistry, the rational design of self-assembled systems remains a challenge. Herein, hydrogen-bonded rosettes of melamine and ammeline have been theoretically examined by using dispersion-corrected density ...