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Browsing by Author "Sáez-Cases, José Antonio"

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Theoretical study on the molecular mechanism of the [5 + 2] vs. [4 + 2] cyclization mediated by Lewis acid in the quinone system

Soto-Delgado, Jorge; Sáez-Cases, José Antonio; Tapia, Ricardo A.; Domingo, Luis R. (Royal Society of Chemistry, 2013-10-28)

[EN] The thermal and Lewis acid (LA) catalyzed cyclizations of quinone 1 involved in the synthesis of Colombiasin A and Elipsaterosin B have been theoretically studied using DFT methods at the B3LYP/6-311G(d,p) computational ...
Understanding C C bond formation in polar reactions. An ELF analysis of the Friedel Crafts reaction between indoles and nitroolefins

Domingo, Luis R.; Pérez, Patricia; Sáez-Cases, José Antonio (Royal Society of Chemistry, 2013)

[EN] The Friedel-Crafts (FC) reaction of N-methyl indole 1 with nitroethylene 2 has been studied using DFT methods at the B3LYP/6-31+G** level in order to characterize the bonding changes along the C-C bond-formation process ...
Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions

Domingo, Luis R.; Pérez, Patricia; Sáez-Cases, José Antonio (Royal Society of Chemistry, 2013)

[EN] Building upon our recent studies devoted to the bonding changes in polar reactions [RSC Advances, 2012, 2, 1334 and Org. Biomol. Chem., 2012, 10, 3841], we propose herein two new electrophilic, P-k(+), and nucleophilic, ...
Understanding the regioselectivity in hetero Diels-Alder reactions. An ELF analysis of the reaction between nitrosoethylene and 1-vinylpyrrolidine

Domingo, Luis R.; Pérez, Patricia; Sáez-Cases, José Antonio (Elsevier, 2013-01-07)

[EN] The regioselectivity in the hetero Diels-Alder reaction between nitrosoethylene 1 and 1-vinylpyrrolidine 2 has been studied by a comparative ELF bonding analysis along the IRC of the endo/ortho and endo/meta regioisomeric ...

Now showing items 1-4 of 4

Browsing by Author "Sáez-Cases, José Antonio"

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Browsing by Author "Sáez-Cases, José Antonio"