Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity

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

(2016) Luis R. Domingo et al.   TETRAHEDRON

Sequential SNAr and Diels–Alder reactivity of superelectrophilic 10π heteroaromatic substrates

(2016) Yulia P. Semenyuk et al.   TETRAHEDRON

A DFT study of the mechanism of Brønsted acid catalysed Povarov reactions

(2015) Mar Ríos-Gutiérrez et al.   TETRAHEDRON

A DFT study of the ionic [2+2] cycloaddition reactions of keteniminium cations with terminal acetylenes

(2015) Luis R. Domingo et al.   TETRAHEDRON

Understanding the mechanisms of [3+2] cycloaddition reactions. The pseudoradical versus the zwitterionic mechanism

(2014) Luis R. Domingo et al.   TETRAHEDRON

A DFT analysis of the participation of zwitterionic TACs in polar [3+2] cycloaddition reactions

(2014) Luis R. Domingo et al.   TETRAHEDRON

A new C–C bond formation model based on the quantum chemical topology of electron density

(2014) Luis R. Domingo   RSC Advances

On the nature of Parr functions to predict the most reactive sites along organic polar reactions

(2013) Eduardo Chamorro et al.   CHEMICAL PHYSICS LETTERS

Global and local reactivity indices for electrophilic/nucleophilic free radicals

(2013) Luis R. Domingo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

On the Catalytic Effect of Water in the Intramolecular Diels–Alder Reaction of Quinone Systems: A Theoretical Study

(2012) Jorge Soto-Delgado et al.   MOLECULES

Understanding local electrophilicity/nucleophilicity activation through a single reactivity difference index

(2012) Pratim K. Chattaraj et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions

(2012) Luis R. Domingo et al.   RSC Advances

The nucleophilicity N index in organic chemistry

(2011) Luis R. Domingo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Nucleophilicity and Site Selectivity of Commonly Used Arenes and Heteroarenes

(2010) Sanjay Pratihar et al.   JOURNAL OF ORGANIC CHEMISTRY

Understanding the High Reactivity of the Azomethine Ylides in [3 + 2] Cycloaddition Reactions

(2010) Luis R. Domingo et al.   LETTERS IN ORGANIC CHEMISTRY

Understanding the mechanism of non-polar Diels–Alder reactions. A comparative ELF analysis of concerted and stepwise diradical mechanisms

(2010) Luis R. Domingo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Understanding the mechanism of polar Diels–Alder reactions

(2009) Luis R. Domingo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

A further exploration of a nucleophilicity index based on the gas-phase ionization potentials

(2008) Paula Jaramillo et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

A condensed-to-atom nucleophilicity index. An application to the director effects on the electrophilic aromatic substitutions

(2008) Patricia Pérez et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study†

(2008) Luis R. Domingo et al.   JOURNAL OF ORGANIC CHEMISTRY