CAMPODONICO GALDAMES, PAOLA ROSSANA
Preferred name
CAMPODONICO GALDAMES, PAOLA ROSSANA
Main Affiliation
Email
pcampodonico@udd.cl
ORCID
0000-0003-2840-0666
Scopus Author ID
6506859219
52 results
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Item type:Publication, Platinum analogs from a chemical and biological point of view(2022-10-06); ; 1 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Mechanism for the SNAr reaction of atrazine with endogenous thiols: experimental and theoretical study(2017)11Scopus© Citations 8 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, 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); <jats:p>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.</jats:p>5Scopus© Citations 10 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Betulinic Acid ω-Triphenylphosphonium Alkyl Esters: Antiproliferative Activities and In Silico Pharmacokinetic Profiles(MDPI AG, 2025-06-24); 1 - Some of the metrics are blocked by yourconsent settings
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Item type:Publication, Reactions of aryl acetates with secondary alicyclic amines in ethanol/water mixtures: Effect of the solvent composition on the kinetics and mechanism(2011); José G. Santos<jats:title>Abstract</jats:title><jats:p>We report a kinetic study on the reactions of secondary alicyclic amines toward 4‐nitrophenyl, 2,4‐dinitrophenyl, and 2,4,6‐trinitrophenyl acetates (<jats:bold>1, 2</jats:bold>, and <jats:bold>3</jats:bold>) in ethanol/water mixtures of different compositions. It is found that (i) the intermediate in the reaction of <jats:bold>1</jats:bold> is stabilized in a mixture of 90 vol% ethanol; (ii) for the reaction of <jats:bold>2</jats:bold>, the mechanism is stepwise in water but concerted in the mixtures; (iii) For the reaction of <jats:bold>3</jats:bold>, the mechanism is concerted along the whole range of composition; (iv) the effect of NO<jats:sub>2</jats:sub> outweighs the solvent effect; (v) preferential solvation in the core of reaction can be ruled out. © 2011 Wiley Periodicals, Inc. Int J Chem Kinet 43: 687–693, 2011</jats:p>Scopus© Citations 14 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Changes in the SNAr reaction mechanism brought about by preferential solvation(2015)Scopus© Citations 20 2 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Proton transport catalysis in intramolecular rearrangements: A density functional theory study(2008); 11Scopus© Citations 8