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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Activation of Electrophile/Nucleophile Pair by a Nucleophilic and Electrophilic Solvation in a SNAr Reaction

2018 , Bruno Sánchez , Cristian Calderón , Ricardo A. Tapia , Renato Contreras , CAMPODONICO GALDAMES, PAOLA ROSSANA

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Experimental Analyses Emphasize the Stability of the Meisenheimer Complex in a SNAr Reaction Toward Trends in Reaction Pathways

2020 , CAMPODONICO GALDAMES, PAOLA ROSSANA , OLIVARES, MARIA BELEN , Ricardo A. Tapia

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Theoretical and Experimental Methods for Predicting Reaction Mechanisms in SNAr Processes. Fugality, Philicity and Solvent Effects

2015 , CAMPODONICO GALDAMES, PAOLA ROSSANA

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Synthesis and characterization of poly (ionic liquid) derivatives of N -alkyl quaternized poly(4-vinylpyridine)

2018 , XIMENA GABRIELA BRIONES OLARAN , Ricardo A. Tapia , CAMPODONICO GALDAMES, PAOLA ROSSANA , Marcela Urzúa , Ángel Leiva , Renato Contreras , Javier González-Navarrete

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EFFECTS OF AN AVOCADO BASED MEDITERRANEAN DIET ON SERUM LIPIDS FOR SECONDARY PREVENTION AFTER ISCHEMIC STROKE TRIAL (ADD-SPISE)

2023 , CAMPODONICO GALDAMES, PAOLA ROSSANA , LAVADOS GERMAIN, PABLO MANUEL , OLAVARRIA IANISZEWSKY, VERONICA VIVIANA

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Material Suplementario - Kinetics and Reaction Mechanism of Biothiols Involved in SNAr Reactions: An Experimental Study

2022 , CAMPODONICO GALDAMES, PAOLA ROSSANA , OLIVARES, MARIA BELEN

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Solvent Effect on a Model of SNAr Reaction in Conventional and Non-Conventional Solvents

2020 , 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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Surfactant-mediated enzymatic superactivity in water/ionic liquid mixtures, evaluated on a model hydrolytic reaction catalyzed by alpha-chymotrypsin

2019 , C. Calderón , R. Contreras , CAMPODONICO GALDAMES, PAOLA ROSSANA

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