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Browsing by Author "Pérez, Patricia"

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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 Bond Formation in Hetero Diels-Alder Reactions. An ELF Analysis of the Reaction of Nitroethylene with Dimethylvinylamine

Domingo Asensi, Luis Ramon; Pérez, Patricia; Aurell Piquer, Maria José; Sáez Cases, José Antonio (Bentham Science Publishers, 2012)

[EN] The bonding evolution in hetero-Diels-Alder (HDA) reactions has been studied by an ELF analysis of the electron reorganization along the HDA reaction between nitroethylene 6 and dimethylvinylamine (DMVA) 9 at the ...
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 ...

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Browsing by Author "Pérez, Patricia"

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Browsing by Author "Pérez, Patricia"