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Browsing by Author "Domingo, Luis R."

Now showing items 1-11 of 11

A Comparative Analysis of the Electrophilicity of Organic Molecules between the Computed IPs and EAs and the HOMO and LUMO energies

Domingo, Luis R.; Sáez Cases, José Antonio; Perez, Patricia (Elsevier, 2007-04-20)

[EN] The electrophilicity index, omega, of a series of substituted ethylenes used in some relevant organic reactions has been evaluated from the ionization potential JP) and the electron affinity (EA) computed by vertical ...
DFT Study on the Cycloreversion of Thietane Radical Cations

Domingo, Luis R.; Pérez Ruiz, Raúl; Arguello, Juan Elias; Miranda Alonso, Miguel Ángel (American Chemical Society, 2011-06)

The molecular mechanism of the cycloreversion (CR) of thietane radical cations has been analyzed in detail at the UB3LYP/6-31G* level of theory. Results have shown that the process takes place via a stepwise mechanism ...
Efficient Synthesis of 5-Chalcogenyl-1,3-oxazin-2-ones by Chalcogen-Mediated Yne Carbamate Cyclisation: An Experimental and Theoretical Study

Monleón, Alicia; Blay, Gonzalo; Domingo, Luis R.; Muñoz Roca, María del Carmen; Pedro, José R. (Wiley-VCH Verlag, 2015-02)

A very efficient synthesis of 5-chalcogenyl-1,3-oxazin-2-ones has been accomplished by the chalcogen-mediated yne-carbamate cyclisation of chiral, non-racemic N-Cbz-protected propargylic amines using PhXY (X = Se, S, Te; ...
Oxetane ring enlargement through nucleophilic trapping of radical cations by acetonitrile

Pérez Ruiz, Raul; Sáez Cases, José Antonio; Domingo, Luis R.; Jiménez Molero, María Consuelo; Miranda Alonso, Miguel Ángel (American Chemical Society, 2012)

Oxidative electron transfer cycloreversion of trans,trans-2-cyclopropyl-4-methyl-3-phenyloxetane, using triphenylthiapyrylium perchlorate as a photosensitizer, leads to distonic 1,4-radical cations; subsequent cleavage ...
Ring splitting of azetidin-2-ones via radical anions

Pérez Ruiz, Raúl; Sáez Cases, José Antonio; Domingo, Luis R.; Jiménez Molero, María Consuelo; Miranda Alonso, Miguel Ángel (Royal Society of Chemistry, 2012)

The radical anions of azetidin-2-ones, generated by UV-irradiation in the presence of triethylamine, undergo ring-splitting via N-C4 or C3-C4 bond breaking, leading to open-chain amides. This reactivity diverges from that ...
Synthesis of Densely Functionalised 5-Halogen-1,3-oxazin-2-ones byHalogen-Mediated Regioselective Cyclisation of N-Cbz-ProtectedPropargylic Amines: A Combined Experimental and Theoretical Study

Monleon, Alicia; Blay, Gonzalo; Domingo, Luis R.; Muñoz Roca, María del Carmen; Pedro, José R. (Wiley-VCH Verlag, 2013-10-25)

A very efficient synthesis of 5-halogen-1,3-oxazin-2-ones has been accomplished by the halocyclisation reaction of chiral nonracemic N-carbobenzyloxy (N-Cbz)-protected propargylic amines by using I-2, Br-2 and Cl-2 as ...
The triplet excited state of the biocative compound thiabendazole. Characterization and suitability as reporter for cyclodextrin complexation

BARTOVSKY, PAVEL; Domingo, Luis R.; Jornet Olivé, Maria Dolors; Miranda Alonso, Miguel Ángel; Tormos Faus, Rosa Esperanza (Elsevier, 2012-02-16)

Fluorescence spectroscopy, laser flash photolysis (LPF), and density functional theory calculations have been performed to characterize the photobehavior of thiabendazole (1). Direct LFP of 1 results in the generation of ...
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 ...