Research output per year
Research output per year
- 1 - 50 out of 135 results
Search results
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2022
A molecular electron density theory study of the higher-order cycloaddition reactions of tropone with electron-rich ethylenes. The role of the Lewis acid catalyst in the mechanism andpseudocyclicselectivity
Domingo, L. R. & Pérez, P., 7 Jan 2022, In: New Journal of Chemistry. 46, 1, p. 294-308 15 p.Research output: Contribution to journal › Article › peer-review
3 Citations (Scopus) -
On the Notation of Catastrophes in the Framework of Bonding Evolution Theory: Case of Normal and Inverse Electron Demand Diels-Alder Reactions
Ayarde-Henríquez, L., Guerra, C., Duque-Noreña, M., Rincón, E., Pérez, P. & Chamorro, E., 2022, (Accepted/In press) In: ChemPhysChem.Research output: Contribution to journal › Article › peer-review
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Understanding the higher-order cycloaddition reactions of heptafulvene, tropone, and its nitrogen derivatives, with electrophilic and nucleophilic ethylenes inside the molecular electron density theory
Domingo, L. R. & Pérez, P., 16 May 2022, In: New Journal of Chemistry. 46, 24, p. 11520-11530 11 p.Research output: Contribution to journal › Article › peer-review
1 Citation (Scopus) -
Unveiling the Chemistry of Higher-Order Cycloaddition Reactions within the Molecular Electron Density Theory
Domingo, L. R., Ríos-Gutiérrez, M. & Pérez, P., Sept 2022, In: Chemistry (Switzerland). 4, 3, p. 735-752 18 p.Research output: Contribution to journal › Article › peer-review
Open Access2 Citations (Scopus) -
2021
Are There only Fold Catastrophes in the Diels-Alder Reaction between Ethylene and 1,3-Butadiene?
Ayarde-Henríquez, L., Guerra, C., Duque-Noreña, M., Rincón, E., Pérez, P. & Chamorro, E., 2021, (Accepted/In press) In: Journal of Physical Chemistry A. 125, 23, p. 5152-5165 14 p.Research output: Contribution to journal › Article › peer-review
13 Citations (SciVal) -
On the nature of bonding in the photochemical addition of two ethylenes: C-C bond formation in the excited state?
Guerra, C., Ayarde-Henríquez, L., Duque-Noreña, M., Cárdenas, C., Pérez, P. & Chamorro, E., 28 Sept 2021, In: Physical Chemistry Chemical Physics. 23, 36, p. 20598-20606 9 p.Research output: Contribution to journal › Article › peer-review
8 Citations (Scopus) -
Perfluorobicyclo[2.2.0]hex-1(4)-ene as unique partner for Diels–Alder reactions with benzene: a density functional theory study
Kącka-Zych, A. & Pérez, P., Feb 2021, In: Theoretical Chemistry Accounts. 140, 2, 17.Research output: Contribution to journal › Article › peer-review
Open Access5 Citations (Scopus) -
The catalytic effects of a thiazolium salt in the oxa-Diels-Alder reaction between benzaldehyde and Danishefsky's diene: A molecular electron density theory study
Ríos-Gutiérrez, M., Pérez, P., Domingo, L. R. & Soto-Delgado, J., 14 Nov 2021, In: Organic and Biomolecular Chemistry. 19, 42, p. 9306-9317 12 p.Research output: Contribution to journal › Article › peer-review
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2020
A molecular electron density theory study of the enhanced reactivity of aza aromatic compounds participating in Diels-Alder reactions
Domingo, L. R., Ríos-Gutiérrez, M. & Pérez, P., 14 Jan 2020, In: Organic and Biomolecular Chemistry. 18, 2, p. 292-304 13 p.Research output: Contribution to journal › Article › peer-review
21 Citations (Scopus) -
A molecular electron density theory study of the participation of tetrazines in aza-Diels-Alder reactions
Domingo, L. R., Ríos-Gutiérrez, M. & Pérez, P., 21 Apr 2020, In: RSC Advances. 10, 26, p. 15394-15405 12 p.Research output: Contribution to journal › Article › peer-review
Open Access70 Citations (Scopus) -
Lithium Cation-Catalyzed Benzene Diels-Alder Reaction: Insights on the Molecular Mechanism within the Molecular Electron Density Theory
Domingo, L. R. & Pérez, P., 16 Oct 2020, In: Journal of Organic Chemistry. 85, 20, p. 13121-13132 12 p.Research output: Contribution to journal › Article › peer-review
10 Citations (Scopus) -
Unveiling the Lewis Acid Catalyzed Diels-Alder Reactions Through the Molecular Electron Density Theory
Domingo, L. R., Ríos-Gutiérrez, M. & Pérez, P., 29 May 2020, In: Molecules (Basel, Switzerland). 25, 11, 2535.Research output: Contribution to journal › Article › peer-review
Open Access24 Citations (Scopus) -
2019
A molecular electron density theory study of the insertion of CO into frustrated Lewis pair boron-amidines: A [4 + 1] cycloaddition reaction
Rios-Gutierrez, M., Domingo, L. R., Rojas, R. S., Toro-Labbé, A. & Perez, P., 1 Jan 2019, In: Dalton Transactions. 48, 25, p. 9214-9224 11 p.Research output: Contribution to journal › Article › peer-review
3 Citations (Scopus) -
Are one-step aromatic nucleophilic substitutions of non-activated benzenes concerted processes?
Domingo, L. R., Ríos-Gutiérrez, M., Chamorro, E. & Pérez, P., 21 Sept 2019, In: Organic & biomolecular chemistry. 17, 35, p. 8185-8193 9 p.Research output: Contribution to journal › Article › peer-review
7 Citations (Scopus) -
Effect of the exchange-correlation functional on the synchronicity/nonsynchronicity in bond formation in Diels-Alder reactions: A reaction force constant analysis
Yepes, D., Valenzuela, J., Martínez-Araya, J. I., Pérez, P. & Jaque, P., 1 Jan 2019, In: Physical Chemistry Chemical Physics. 21, 14, p. 7412-7428 17 p.Research output: Contribution to journal › Article › peer-review
26 Citations (Scopus) -
Unveiling the high reactivity of cyclohexynes in [3 + 2] cycloaddition reactions through the molecular electron density theory
Domingo, L. R., Ríos-Gutiérrez, M. & Pérez, P., 1 Jan 2019, In: Organic and Biomolecular Chemistry. 17, 3, p. 498-508 11 p.Research output: Contribution to journal › Article › peer-review
11 Citations (Scopus) -
2018
A molecular electron density theory study of the competitiveness of polar diels–alder and polar alder-ene reactions
Domingo, L. R., Ríos-Gutiérrez, M. & Pérez, P., Aug 2018, In: Molecules. 23, 8, 1913.Research output: Contribution to journal › Article › peer-review
10 Citations (Scopus) -
A Molecular Electron Density Theory Study of the Reactivity and Selectivities in [3 + 2] Cycloaddition Reactions of C,N-Dialkyl Nitrones with Ethylene Derivatives
Domingo, L. R., Ríos-Gutiérrez, M. & Pérez, P., 16 Feb 2018, In: Journal of Organic Chemistry. 83, 4, p. 2182-2197 16 p.Research output: Contribution to journal › Article › peer-review
85 Citations (Scopus) -
A Molecular Electron Density Theory Study of the Role of the Copper Metalation of Azomethine Ylides in [3 + 2] Cycloaddition Reactions
Domingo, L. R., Ríos-Gutiérrez, M. & Pérez, P., 21 Sept 2018, In: Journal of Organic Chemistry. 83, 18, p. 10959-10973 15 p.Research output: Contribution to journal › Article › peer-review
34 Citations (Scopus) -
Global and local reactivity descriptors based on quadratic and linear energy models for alpha,beta-unsaturated organic compounds
Oller, J., Pérez, P., Ayers, P. W. & Vöhringer-Martinez, E., 15 Oct 2018, In: International Journal of Quantum Chemistry. 118, 20, e25706.Research output: Contribution to journal › Article › peer-review
15 Citations (Scopus) -
On the electron flow sequence driving the hydrometallation of acetylene by lithium hydride
Chamorro, E., Duque-Noreña, M., Kaya, S., Rincón, E. & Pérez, P., 1 Oct 2018, In: Journal of Molecular Modeling. 24, 10, 305.Research output: Contribution to journal › Article › peer-review
4 Citations (Scopus) -
Reaction Electronic Flux Perspective on the Mechanism of the Zimmerman Di-π-methane Rearrangement
Matute, R. A., Pérez, P., Chamorro, E., Villegas-Escobar, N., Cortés-Arriagada, D., Herrera, B., Gutiérrez-Oliva, S. & Toro-Labbé, A., 1 Jun 2018, In: Journal of Organic Chemistry. 83, 11, p. 5969-5974 6 p.Research output: Contribution to journal › Article › peer-review
10 Citations (Scopus) -
The Mysticism of Pericyclic Reactions: A Contemporary Rationalisation of Organic Reactivity Based on Electron Density Analysis
Domingo, L. R., Ríos-Gutiérrez, M., Silvi, B. & Pérez, P., 7 Mar 2018, In: European Journal of Organic Chemistry. 2018, 9, p. 1107-1120 14 p.Research output: Contribution to journal › Article › peer-review
53 Citations (SciVal) -
2017
A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitrones with strained allenes
Domingo, L. R., Ríos-Gutiérrez, M. & Pérez, P., 2017, In: RSC Advances. 7, 43, p. 26879-26887 9 p.Research output: Contribution to journal › Article › peer-review
19 Citations (Scopus) -
Effect of Lewis acid bulkiness on the stereoselectivity of Diels-Alder reactions between acyclic dienes and α,β-enals
Yepes, D., Pérez, P., Jaque, P. & Fernández, I., 1 Jul 2017, In: Organic Chemistry Frontiers. 4, 7, p. 1390-1399 10 p.Research output: Contribution to journal › Article › peer-review
26 Citations (Scopus) -
Electrophilic activation of CO2 in cycloaddition reactions towards a nucleophilic carbenoid intermediate: new defying insights from the Molecular Electron Density Theory
Domingo, L. R., Ríos-Gutiérrez, M., Chamorro, E. & Pérez, P., 1 Jan 2017, In: Theoretical Chemistry Accounts. 136, 1, 1.Research output: Contribution to journal › Article › peer-review
6 Citations (Scopus) -
How does the global electron density transfer diminish activation energies in polar cycloaddition reactions? A Molecular Electron Density Theory study
Domingo, L. R., Ríos-Gutiérrez, M. & Pérez, P., 2017, In: Tetrahedron. 73, 13, p. 1718-1724 7 p.Research output: Contribution to journal › Article › peer-review
56 Citations (Scopus) -
2016
A new model for C-C bond formation processes derived from the Molecular Electron Density Theory in the study of the mechanism of [3+2] cycloaddition reactions of carbenoid nitrile ylides with electron-deficient ethylenes
Domingo, L. R., Ríos-Gutiérrez, M. & Pérez, P., 24 Mar 2016, In: Tetrahedron. 72, 12, p. 1524-1532 9 p.Research output: Contribution to journal › Article › peer-review
63 Citations (Scopus) -
An MEDT study of the carbenoid-type [3 + 2] cycloaddition reactions of nitrile ylides with electron-deficient chiral oxazolidinones
Domingo, L. R., Ríos-Gutiérrez, M. & Pérez, P., 2016, In: Organic and Biomolecular Chemistry. 14, 44, p. 10427-10436 10 p.Research output: Contribution to journal › Article › peer-review
13 Citations (Scopus) -
Aromaticity in Pericyclic Transition State Structures? A Critical Rationalisation Based on the Topological Analysis of Electron Density
Domingo, L. R., Ríos-Gutiérrez, M., Chamorro, E. & Pérez, P., 1 Jan 2016, In: ChemistrySelect. 1, 18, p. 6026-6039 14 p.Research output: Contribution to journal › Article › peer-review
22 Citations (Scopus) -
Intrinsic relative nucleophilicity of indoles
Chamorro, E., Duque-Noreña, M., Ríos-Gutiérrez, M., Domingo, L. R. & Pérez, P., 1 Aug 2016, In: Theoretical Chemistry Accounts. 135, 8, 202.Research output: Contribution to journal › Article › peer-review
5 Citations (Scopus) -
Understanding the [2n+2n] reaction mechanism between a carbenoid intermediate and CO2
Domingo, L. R., Ríos-Gutiérrez, M., Pérez, P. & Chamorro, E., 1 Feb 2016, In: Molecular Physics. 114, 7-8, p. 1374-1391 18 p.Research output: Contribution to journal › Article › peer-review
20 Citations (Scopus) -
Understanding the carbenoid-type reactivity of nitrile ylides in [3+2] cycloaddition reactions towards electron-deficient ethylenes: a molecular electron density theory study
Domingo, L. R., Ríos-Gutiérrez, M., Duque-Noreña, M., Chamorro, E. & Pérez, P., 1 Jul 2016, In: Theoretical Chemistry Accounts. 135, 7, 160.Research output: Contribution to journal › Article › peer-review
20 Citations (Scopus) -
2015
A computational and conceptual DFT study on the mechanism of hydrogen activation by novel frustrated Lewis pairs
Pérez, P., Yepes, D., Jaque, P., Chamorro, E., Domingo, L. R., Rojas, R. S. & Toro-Labbé, A., 28 Apr 2015, In: Physical Chemistry Chemical Physics. 17, 16, p. 10715-10725 11 p.Research output: Contribution to journal › Article › peer-review
19 Citations (Scopus) -
A DFT Study of Inter- and Intramolecular Aryne Ene Reactions
Pérez, P. & Domingo, L. R., 1 May 2015, In: European Journal of Organic Chemistry. 2015, 13, p. 2826-2834 9 p.Research output: Contribution to journal › Article › peer-review
26 Citations (Scopus) -
A DFT study of the ionic [2+2] cycloaddition reactions of keteniminium cations with terminal acetylenes
Domingo, L. R., Ríos-Gutiérrez, M. & Pérez, P., 22 Apr 2015, In: Tetrahedron. 71, 16, p. 2421-2427 7 p., 26459.Research output: Contribution to journal › Article › peer-review
25 Citations (Scopus) -
A mechanistic study of the participation of azomethine ylides and carbonyl ylides in [3+2] cycloaddition reactions
Domingo, L. R., Aurell, M. J. & Pérez, P., 18 Feb 2015, In: Tetrahedron. 71, 7, p. 1050-1057 8 p.Research output: Contribution to journal › Article › peer-review
26 Citations (Scopus) -
Understanding the high reactivity of carbonyl compounds towards nucleophilic carbenoid intermediates generated from carbene isocyanides
Ríos-Gutiérrez, M., Domingo, L. R. & Pérez, P., 2015, In: RSC Advances. 5, 103, p. 84797-84809 13 p.Research output: Contribution to journal › Article › peer-review
19 Citations (Scopus) -
Understanding the thermal dehydrochlorination reaction of 1-chlorohexane. Revealing the driving bonding pattern at the planar catalytic reaction center
López, L., Ruiz, P., Castro, M., Quijano, J., Duque-Noreña, M., Pérez, P. & Chamorro, E., 2015, In: RSC Advances. 5, 77, p. 62946-62956 11 p.Research output: Contribution to journal › Article › peer-review
8 Citations (Scopus) -
2014
A DFT analysis of the participation of zwitterionic TACs in polar [3+2] cycloaddition reactions
Domingo, L. R., Aurell, M. J. & Pérez, P., 29 Jul 2014, In: Tetrahedron. 70, 30, p. 4519-4525 7 p.Research output: Contribution to journal › Article › peer-review
67 Citations (Scopus) -
A quantum chemical topological analysis of the C-C bond formation in organic reactions involving cationic species
Domingo, L. R. & Pérez, P., 21 Jul 2014, In: Physical Chemistry Chemical Physics. 16, 27, p. 14108-14115 8 p.Research output: Contribution to journal › Article › peer-review
14 Citations (Scopus) -
Average local ionization potential within the framework of the electron localization function
Chamorro, E., Pérez, P., Duque-Noreña, M., Romagnoli, P. P., Pons, D. & González, M., 2014, In: Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry. 53, 8-9, p. 958-964 7 p.Research output: Contribution to journal › Article › peer-review
1 Citation (Scopus) -
Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in Diels-Alder reactions
Yepes, D., Murray, J. S., Pérez, P., Domingo, L. R., Politzer, P. & Jaque, P., 14 Apr 2014, In: Physical Chemistry Chemical Physics. 16, 14, p. 6726-6734 9 p.Research output: Contribution to journal › Article › peer-review
55 Citations (SciVal) -
The mechanism of ionic Diels-Alder reactions. A DFT study of the oxa-Povarov reaction
Domingo, L. R., Aurell, M. J. & Pérez, P., 2014, In: RSC Advances. 4, 32, p. 16567-16577 11 p.Research output: Contribution to journal › Article › peer-review
28 Citations (Scopus) -
Understanding the polar mechanism of the ene reaction. A DFT study
Domingo, L. R., Aurell, M. J. & Pérez, P., 14 Oct 2014, In: Organic and Biomolecular Chemistry. 12, 38, p. 7581-7590 10 p.Research output: Contribution to journal › Article › peer-review
33 Citations (Scopus) -
2013
Global and local reactivity indices for electrophilic/nucleophilic free radicals
Domingo, L. R. & Pérez, P., 14 Jul 2013, In: Organic and Biomolecular Chemistry. 11, 26, p. 4350-4358 9 p.Research output: Contribution to journal › Article › peer-review
121 Citations (Scopus) -
Intrinsic relative scales of electrophilicity and nucleophilicity
Chamorro, E., Duque-Noreña, M., Notario, R. & Pérez, P., 28 Mar 2013, In: Journal of Physical Chemistry A. 117, 12, p. 2636-2643 8 p.Research output: Contribution to journal › Article › peer-review
19 Citations (Scopus) -
Isoelectronic and isolobal O, CH2, CH3 + and BH3 as electron pairs; Similarities between molecular and solid-state chemistry
Vegas, Á., Notario, R., Chamorro, E., Pérez, P. & Liebman, J. F., Apr 2013, In: Acta Crystallographica Section B: Structural Science. 69, 2, p. 163-175 13 p.Research output: Contribution to journal › Article › peer-review
5 Citations (Scopus) -
Isoelectronic and isolobal O, CH2, CH3 + and BH 3 as electron pairs; Similarities between molecular and solid-state chemistry
Vegas, Á., Notario, R., Chamorro, E., Pérez, P. & Liebman, J. F., Apr 2013, In: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 69, 2, p. 163-175 13 p.Research output: Contribution to journal › Article › peer-review
1 Citation (Scopus) -
On the nature of Parr functions to predict the most reactive sites along organic polar reactions
Chamorro, E., Pérez, P. & Domingo, L. R., 2013, In: Chemical Physics Letters. 582, p. 141-143 3 p.Research output: Contribution to journal › Article › peer-review
95 Citations (Scopus)