Unveiling the mechanism and selectivity of [3+2] cycloaddition reactions of benzonitrile oxide to ethyl trans-cinnamate, ethyl crotonate and trans-2-penten-1-ol through DFT analysis

A molecular electron density theory study of the Grignard reagent‐mediated regioselective direct synthesis of 1,5‐disubstituted‐1,2,3‐triazoles

(2020) Luis R. Domingo et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Theoretical analysis of the regio- and stereoselective synthesis of spiroisoxazolines

(2020) Nivedita Acharjee   JOURNAL OF MOLECULAR MODELING

Clean and molecularly programmable protocol for preparation of bis-heterobiarylic systems via a domino pseudocyclic reaction as a valuable alternative for TM-catalyzed cross-couplings

(2020) Przemysław Woliński et al.   JOURNAL OF CLEANER PRODUCTION

The influence of Lewis acid catalyst on the kinetic and molecular mechanism of nitrous acid elimination from 5-nitro-3-phenyl-4,5-dihydroisoxazole: DFT computational study

(2019) Agnieszka Łapczuk-Krygier et al.   Chemistry of Heterocyclic Compounds

Competition between [2 + 1]- and [4 + 1]-cycloaddition mechanisms in reactions of conjugated nitroalkenes with dichlorocarbene in the light of a DFT computational study

(2019) Radwan A. Alnajjar et al.   JOURNAL OF MOLECULAR MODELING

Theoretical study of the 1,3-DC reaction between fluorinated alkynes and azides: Reactivity indices, transition structures, IGM and ELF analysis

(2019) Mohammed Salah et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations

(2018) Corentin Lefebvre et al.   CHEMPHYSCHEM

Unravelling the Mysteries of [3+2] Cycloaddition Reactions

(2018) Mar Ríos-Gutiérez et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Regiospecific formation of the nitromethyl-substituted 3-phenyl-4,5-dihydroisoxazole via [3 + 2] cycloaddition

(2018) Barbara Mirosław et al.   MONATSHEFTE FUR CHEMIE

Regioselectivity, stereoselectivity, and molecular mechanism of [3 + 2] cycloaddition reactions between 2-methyl-1-nitroprop-1-ene and (Z)-C-aryl-N-phenylnitrones: a DFT computational study

(2018) Ewa Dresler et al.   JOURNAL OF MOLECULAR MODELING

Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density

(2017) Corentin Lefebvre et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Regioselectivity of 1,3-Dipolar Cycloadditions of Benzonitrile Oxide to Alkenyl Boronic Esters: An Experimental and Computational Study

(2016) Jo Jeong et al.   JOURNAL OF HETEROCYCLIC CHEMISTRY

A DFT computational study of the molecular mechanism of [3 + 2] cycloaddition reactions between nitroethene and benzonitrile N-oxides

(2016) Radomir Jasiński et al.   JOURNAL OF MOLECULAR MODELING

The 1,3-Dipolar Cycloaddition of Nitrile Oxide to Vinylacetic Acid: Computational Study of Transition States Selectivity, Solvent Effects, and Bicyclo Formation

(2016) Josene M. Toldo et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

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

(2016) Luis Domingo et al.   MOLECULES

An MEDT study of the carbenoid-type [3 + 2] cycloaddition reactions of nitrile ylides with electron-deficient chiral oxazolidinones

(2016) Luis R. Domingo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Understanding the reaction mechanism of the Lewis acid (MgBr2)-catalysed [3+2] cycloaddition reaction between C-methoxycarbonyl nitrone and 2-propen-1-ol: a DFT study

(2016) A. I. Adjieufack et al.   THEORETICAL CHEMISTRY ACCOUNTS

Understanding the stereoselectivity in Brønsted acid catalysed Povarov reactions generating cis/trans CF3-substituted tetrahydroquinolines: a DFT study

(2016) Luis R. Domingo et al.   RSC Advances

Nitroacetylene as dipolarophile in [2 + 3] cycloaddition reactions with allenyl-type three-atom components: DFT computational study

(2015) Radomir Jasiński   MONATSHEFTE FUR CHEMIE

Non-classical CH⋯O hydrogen-bond determining the regio- and stereoselectivity in the [3 + 2] cycloaddition reaction of (Z)-C-phenyl-N-methylnitrone with dimethyl 2-benzylidenecyclopropane-1,1-dicarboxylate. A topological electron-density study

(2015) Abdelmalek Khorief Nacereddine et al.   RSC Advances

Minimizing Density Functional Failures for Non-Covalent Interactions Beyond van der Waals Complexes

(2014) Clemence Corminboeuf   ACCOUNTS OF CHEMICAL RESEARCH

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

(2014) Luis R. Domingo   RSC Advances

Hypervalent Iodine Catalyzed Generation of Nitrile Oxides from Oximes and their Cycloaddition with Alkenes or Alkynes

(2013) Akira Yoshimura et al.   ORGANIC LETTERS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The nucleophilicity N index in organic chemistry

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

An Analysis of the Regioselectivity of 1,3-Dipolar Cycloaddition Reactions of BenzonitrileN-Oxides Based on Global and Local Electrophilicity and Nucleophilicity Indices

(2009) Luis R. Domingo et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

The effect of ionic liquids on the outcome of nitrile oxide cycloadditions

(2008) Camille E. Rosella et al.   TETRAHEDRON LETTERS