CAMPODONICO GALDAMES, PAOLA ROSSANA
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CAMPODONICO GALDAMES, PAOLA ROSSANA
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pcampodonico@udd.cl
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6506859219

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Suplementary Material - Gutmann’s Donor and Acceptor Numbers for Ionic Liquids and Deep Eutectic Solvents

2022 , CAMPODONICO GALDAMES, PAOLA ROSSANA

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Influence of β-Cyclodextrin Methylation on Host-Guest Complex Stability: A Theoretical Study of Intra- and Intermolecular Interactions as Well as Host Dimer Formation

2023 , Niklas Geue , ALCAZAR JIMENEZ, JACKSON JOSE , CAMPODONICO GALDAMES, PAOLA ROSSANA

Understanding the non-covalent interactions in host-guest complexes is crucial to their stability, design and applications. Here, we use density functional theory to compare the ability of β-cyclodextrin (β-CD) and heptakis(2,6-di-O-methyl)-β-cyclodextrin (DM-β-CD) to encapsulate the model guest phenol. For both macrocycles, we quantify the intramolecular interactions before and after the formation of the complex, as well as the intermolecular host-guest and host-host dimer interactions. These are individually classified as van der Waals interactions or hydrogen bonds, respectively. The results show a stronger intramolecular binding energy of β-CD, with the absolute difference being −5.53 kcal/mol relative to DM-β-CD. Consequently, the intermolecular interactions of both cyclodextrins with phenol are affected, such that the free binding energy calculated for the DM-β-CD/phenol complex (−5.23 kcal/mol) is ≈50% more negative than for the complex with β-CD (−2.62 kcal/mol). The latter is in excellent agreement with the experimental data (−2.69 kcal/mol), which validates the level of theory (B97-3c) used. Taken together, the methylation of β-CD increases the stability of the host-guest complex with the here studied guest phenol through stronger van der Waals interactions and hydrogen bonds. We attribute this to the disruption of the hydrogen bond network in the primary face of β-CD upon methylation, which influences the flexibility of the host toward the guest as well as the strength of the intermolecular interactions. Our work provides fundamental insights into the impact of different non-covalent interactions on host-guest stability, and we suggest that this theoretical framework can be adapted to other host-guest complexes to evaluate and quantify their non-covalent interactions.

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Structure–reactivity relationships for electrophilic sugars in interaction with nucleophilic biological targets

2008 , CAMPODONICO GALDAMES, PAOLA ROSSANA , Renato Contreras

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Effects of an Avocado-based Mediterranean Diet on Serum Lipids for Secondary Prevention after Ischemic Stroke Trial (ADD-SPISE)

2021 , Verónica V. Olavarría , CAMPODONICO GALDAMES, PAOLA ROSSANA , Valeska Vollrath , Paula von Geldern , Carolina Velásquez , Patricia Pavez , Barbara Valente , Pamela Donoso , Alexandra Ginesta , Gabriel Cavada , MAZZON AGURTO, ENRICO , NAVIA GONZALEZ, VICTOR HUGO , Matías Guzmán , Pablo Brinck , Pablo M. Lavados

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Analysis of the Behavior of Deep Eutectic Solvents upon Addition of Water: Its Effects over a Catalytic Reaction

2024 , CAMPODONICO GALDAMES, PAOLA ROSSANA , Jazmín Alarcón-Espósito , ALCAZAR JIMENEZ, JACKSON JOSE , OLIVARES, MARIA BELEN , SUAREZ ROZAS, CRISTIAN IGNACIO

This study presents the potential role of deep eutectic solvents (DESs) in a lipase-catalyzed hydrolysis reaction as a co-solvent in an aqueous solution given by a phosphate buffer. Ammonium salts, such as choline chloride, were paired with hydrogen bond donors, such as urea, 1,2,3-propanetriol, and 1,2 propanediol. The hydrolysis of p-nitrophenyl laureate was carried out with the lipase Candida antarctica Lipase B (CALB) as a reaction model to evaluate the solvent effect and tested in different DES/buffer phosphate mixtures at different % w/w. The results showed that two mixtures of different DES at 25 % w/w were the most promising solvents, as this percentage enhanced the activities of CALB, as evidenced by its higher catalytic efficiency (kcatKM). The solvent analysis shows that the enzymatic reaction requires a reaction media rich in water molecules to enable hydrogen-bond formation from the reaction media toward the enzymatic reaction, suggesting a better interaction between the substrate and the enzyme-active site. This interaction could be attributed to high degrees of freedom influencing the enzyme conformation given by the reaction media, suggesting that CALB acquires a more restrictive structure in the presence of DES or the stabilized network given by the hydrogen bond from water molecules in the mixture improves the enzymatic activity, conferring conformational stability by solvent effects. This study offers a promising approach for applications and further perspectives on genuinely green industrial solvents.

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How the Nature of an Alpha-Nucleophile Determines a Brønsted Type-Plot and Its Reaction Pathways. An Experimental Study

2022 , CAMPODONICO GALDAMES, PAOLA ROSSANA , Ricardo A. Tapia , Cristian Suárez-Rozas

The reactions between 2-chloro-5-nitro pyrimidine with a serie of α-nucleophile derivatives were kinetically evaluated. The kinetic study was carried out in aqueous media and the data shown an unusual split on the Brønsted type-plot, opening a controversial discussion based on reactivities and possible reaction pathways. These split Brønsted type-plots are discussed over the hypothetical transition state (TS) structures associated to concerted or stepwise mechanisms with emphasis on hydrogen bond interactions between electrophile/nucleophile pair able to determine the reactivities and the plausible reaction routes.

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Ionic liquid binary mixtures: How different factors contribute to determine their effect on the reactivity

2016 , Salvatore Marullo , Francesca D'Anna , CAMPODONICO GALDAMES, PAOLA ROSSANA , Renato Noto

We studied how mixing ionic liquids affected the rate of the Diels Alder reaction between 9-anthracenemethanol and N-ethylmaleimide.

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Mechanistic pathways of aromatic nucleophilic substitution in conventional solvents and ionic liquids

2014 , Marcela Gazitúa , Ricardo A. Tapia , Renato Contreras , CAMPODONICO GALDAMES, PAOLA ROSSANA

Solvation effects on the reaction mechanism for nucleophilic substitution reactions have been kinetically evaluated in conventional solvents and ionic liquids.

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Kinetic and mechanistic study of the reactions of aryl chloroformates with quinuclidines

2006-10-01 , Castro, Enrique A. , Aliaga, Margarita , CAMPODONICO GALDAMES, PAOLA ROSSANA , Leis, J. Ramón , García-Río, Luis , Santos, Jose G.

The reactions of quinuclidines with phenyl, 4-methoxyphenyl, 4-chlorophenyl, and 4-nitrophenyl chloroformates (PCIF, MOPCIF, CIPCIF, and NPCIF, respectively) in aqueous solution (25 °C, ionic strength 0.2 M KC1) are followed spectrophotometrically and evaluated kinetically. Under amine excess, pseudo-first-order rate coefficients (kobsd) are found. Plots of kobsdversus [quinuclidine] are linear, with the pH-independent slope (kN). The Brønsted-type plots (log kNvs. pKa of quinuclidinium ions) are linear with slopes (β) of 0.32, 0.34, 0.31, and 0.23 for the reactions of PCIF, MOPCIF, CIPCIF, and NPCIF, respectively. The magnitude of the slopes suggests that these mechanisms are stepwise, with the formation of a zwitterionic tetrahedral intermediate (T ±) being the rate-determining step. The sensitivity of log kN to the basicity of the nonleaving group (βnlg) is -0.16. By comparing the reactions under investigation between each other and with similar aminolyses, the following conclusions can be drawn: (i) the mechanisms for the quinuclidinolysis of the four chloroformates studied are stepwise. (ii) The reactivity increases in the sequence MOPCIF < PCIF < CIPCIF < NPCIF. (iii) The change of the leaving group from 2,4-dinitrophenoxide to chloro changes the mechanism from concerted to stepwise. (iv) Quinuclidines are more reactive toward aryl chloroformates than isobasic secondary alicyclic amines. Copyright © 2006 John Wiley & Sons, Ltd.

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A Natural deep eutectic solvent as an effective material for dual debridement and antibiofilm effects in chronic wound treatment

2024 , SCHUH, CHRISTINA , EZQUER, EDUARDO FERNANDO , MAMANI FLORES, SIGDE KARINA , CAMPODONICO GALDAMES, PAOLA ROSSANA , Constanza Cárcamo , Fabián Martinez-Gómez , Isabel Aburto , EZQUER, EDUARDO MARCELO , Bernardo Morales , OLIVARES, MARIA BELEN

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