Rocío Durán

Rocío Durán
Universidad de Talca · Center for Bioinformatics and Molecular Simulations (CBSM)

PhD in Chemistry

About

11
Publications
1,180
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66
Citations
Citations since 2016
11 Research Items
66 Citations
201620172018201920202021202205101520
201620172018201920202021202205101520
201620172018201920202021202205101520
201620172018201920202021202205101520
Introduction

Publications

Publications (11)
Article
The mechanistic paradigm in which the Schmittel cyclization transit from one-step to stepwise has been investigated through the stabilization of a full hidden intermediate in the framework of the Diabatic Model of Intermediate Stabilization. Hidden intermediate activation was studied in silico employing quasiclassical trajectories and the Electron...
Article
Full-text available
In this paper, we will study the reactivity along with substituent changes in the OH insertion reaction in copper carbenoids. To this end, we have used M06-2X functional with cc-pVDZ for light atoms and LanL2DZ for copper. We have studied the IRC insertion profiles and analysed reactivity indexes such as electrophilicity (ω) and pKa calculations. W...
Article
Theoretical Density Functional Theory (DFT) calculations were carried out to study bond insertion reactions using a copper (I) carbenoid with (S,S)-2,2-Bis(4-phenyl-2-oxazolin-2-yl) ligand as a bond activator. In order to understand the reaction mechanism where N-H and O-H bonds actively participate, the reaction force (RF) and activation strain mo...
Article
Pyranylation and glycosylation are pivotal for accessing a myriad of natural products, pharmaceuticals, and drug candidates. Catalytic approaches for enabling these transformations are of utmost importance and integral to advancing this area of synthesis. In exploring this chemical space, a combined experimental and computational mechanistic study...
Article
The mechanism of the reaction of lithium and magnesium carbenoids with ethylene to give cyclopropane has been explained in detail in all the steps at the G4 level of theory. We explored the lithium and magnesium interaction toward πC═C and σC–C bonds in the reactants and the products. We have also investigated the reaction path by means of the forc...
Article
Carbon arylations are very important in the pharmaceutical industry, and new synthesis routes are studied with the goal of insert new bonds and substituents into an organic framework, and for this purpose Ullman reactions have been very useful. In this sense, we have theoretically studied at WV97XD/6-311g** set of Ullman-like reactions among substi...
Article
An integral part of modern organocatalysis is the development and application of thiourea catalysts. Here, as part of our program aimed at developing cyclopropenium catalysts, the synthesis of a thiourea-cyclopropenium organocatalyst with both cationic H-bond donor and electrostatic character is reported. The utility of the aforementioned thiourea...
Article
Full-text available
A low valent Pb(II) hydride complex with NacNac ligand (NacNac = [ArNC(Me)CHC (Me)NAr]-, with Ar=2,6-iPr2C6H3) is predicted to be the best catalyst for CO2 activation compared to its Ge(II) and Sn(II) analogs, which have been experimentally reported (J. Am. Chem. Soc. 2009, 131, 1288; Angew. Chem. Int. Ed. 2009, 48,1106). The CO2 activation mechani...
Article
Phenolic compounds represent an important category of antioxidants because they help to inhibit the oxidation process of organic compounds, while also acting as antiradicals in many biological processes. In this work, we analyze the transfer mechanisms for a set of catechols and resorcinols of a single electron, proton and hydrogen, with the radica...
Article
Full-text available
Proton transfer reactions present a key step in many biological and chemical processes. Here, we focused on the electronic changes in the proton transfer reactions of the four DNA bases. In combination with the previous structural analysis the reaction electronic flux together with local descriptors as the Hirshfeld-I charges allow us to identify c...

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