Mechanistic Details of Domino [3+2] Cycloaddition/[3,3] Sigmatropic Shift Reactions of N-Vinyl Nitrones with Isocyanates

Mechanistic studies on stereoselective domino [4 + 2]/retro[3 + 2]/[3 + 2] cycloaddition reactions of oxadiazoles with strained and unstrained cycloalkenes

(2022) Abdul Rashid Umar et al.   THEORETICAL CHEMISTRY ACCOUNTS

Unveiling the molecular mechanisms of the cycloaddition reactions of aryl hetaryl thioketones and C,N-disubstituted nitrilimines

(2021) George Baffour Pipim et al.   JOURNAL OF MOLECULAR MODELING

Theoretical studies on cycloaddition reactions of N-allyl substituted polycyclic Isoindole-1,3-dione with nitrones and nitrile oxides

(2021) Benedicta Donkor et al.   Computational and Theoretical Chemistry

Mechanistic study of the tandem intramolecular (4 + 2)/intermolecular (3 + 2) cycloaddition reactions for the formation of polyaza‐ and polyisoxazolidine‐steroids

(2020) Ernest Opoku et al.   JOURNAL OF HETEROCYCLIC CHEMISTRY

Site-, enantio- and stereo-selectivities of the 1,3-dipolar cycloaddition reactions of oxanorbornadiene with C,N-disubstituted nitrones and dimethyl nitrilimines: a DFT mechanistic study

(2020) Ernest Opoku et al.   THEORETICAL CHEMISTRY ACCOUNTS

1,3-Dipolar cycloaddition reaction of indoles with tosyl azide, subsequent dehydroaromatization and ring-opening cascade: a computational study

(2020) Daniel Aboagye Akuamoah et al.   THEORETICAL CHEMISTRY ACCOUNTS

The 1,3-dipolar cycloaddition of adamantine-derived nitrones with maleimides: A computational study

(2020) Abdul Rashid Umar et al.   Computational and Theoretical Chemistry

Iron(III)/Copper(II)-Cocatalyzed Cycloaddition/[3,3]-Rearrangement/N–O Bond Cleavage To Prepare Polysubstituted Pyrrolizines from N-Vinyl-α,β-Unsaturated Nitrones and Activated Alkynes

(2019) Ning Zou et al.   ORGANIC LETTERS

Computational studies on [4 + 2] / [3 + 2] tandem sequential cycloaddition reactions of functionalized acetylenes with cyclopentadiene and diazoalkane for the formation of norbornene pyrazolines

(2019) Ernest Opoku et al.   JOURNAL OF MOLECULAR MODELING

DFT mechanistic study on tandem sequential [4 + 2]/[3 + 2] addition reaction of cyclooctatetraene with functionalized acetylenes and nitrile imines

(2019) Ernest Opoku et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Yb(OTf) 3 ‐Catalyzed Cycloaddition/[3,3]‐Rearrangement of N ‐Vinyl‐α,β‐Unsaturated Ketonitrones with Methylenecycloprop‐anes: Stereoselective Synthesis of Nine‐Membered Nitrogen Heterocycles

(2019) Xiao‐Pan Ma et al.   ADVANCED SYNTHESIS & CATALYSIS

Quantum chemical studies on the mechanistic aspects of tandem sequential cycloaddition reactions of cyclooctatetraene with ester and nitrones

(2019) Ernest Opoku et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

1, 3-Dipolar cycloaddition reactions of selected 1,3-dipoles with 7-isopropylidenenorbornadiene and follow-up thermolytic cleavage: A computational study

(2019) Grace Arhin et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Mechanistic studies on tandem cascade [4 + 2]/ [3 + 2] cycloaddition of 1,3,4-oxadiazoles with olefins

(2019) Daniel Roland et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

The mechanisms of gallium-catalysed skeletal rearrangement of 1,6-enynes – Insights from quantum mechanical computations

(2019) Joseph Bortey Borketey et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

A Molecular Electron Density Theory Study of the Reactivity and Selectivities in [3 + 2] Cycloaddition Reactions of C,N-Dialkyl Nitrones with Ethylene Derivatives

(2018) Luis R. Domingo et al.   JOURNAL OF ORGANIC CHEMISTRY

Formal [7 + 2] Cycloaddition of Arynes with N-Vinyl-α,β-Unsaturated Nitrones: Synthesis of Benzoxazonines and Their N–O Bond Cleavage

(2018) Xiao-Pan Ma et al.   ORGANIC LETTERS

Unravelling the Mysteries of [3+2] Cycloaddition Reactions

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

Copper-Catalyzed [3+2] Cycloaddition and Interrupted Fischer Indolization to Prepare Polycyclic Furo[2,3-b]indolines from N -Aryl Isatin Nitrones and Methylenecyclopropanes

(2018) Si-Yi Wu et al.   ADVANCED SYNTHESIS & CATALYSIS

A Molecular Electron Density Theory Study of the Reactivity of Azomethine Imine in [3+2] Cycloaddition Reactions

(2017) Luis R. Domingo et al.   MOLECULES

Cycloaddition of Fluorenone N-Aryl Nitrones with Methylenecyclopropanes and Sequential 1,3-Rearrangement: An Entry to Synthesis of Spirofluorenylpiperidin-4-ones

(2016) Xiao-Pan Ma et al.   JOURNAL OF ORGANIC CHEMISTRY

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

(2016) Luis Domingo et al.   MOLECULES

[3 + 2] versus [2 + 2] Addition: A Density Functional Theory Study on the Mechanistic Aspects of Transition Metal-Assisted Formation of 1,2-Dinitrosoalkanes

(2016) Ernest Opoku et al.   Journal of Chemistry

Revealing Stepwise Mechanisms in Dipolar Cycloaddition Reactions: Computational Study of the Reaction between Nitrones and Isocyanates

(2015) Andrea Darù et al.   JOURNAL OF ORGANIC CHEMISTRY

Analysis of the Structural Diversity, Substitution Patterns, and Frequency of Nitrogen Heterocycles among U.S. FDA Approved Pharmaceuticals

(2014) Edon Vitaku et al.   JOURNAL OF MEDICINAL CHEMISTRY

Synthesis of N-Styrenyl Amidines from α,β-Unsaturated Nitrones and Isocyanates through CO2 Elimination and Styrenyl Migration

(2014) Dong-Liang Mo et al.   ORGANIC LETTERS

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

(2014) Luis R. Domingo   RSC Advances

Global and local reactivity indices for electrophilic/nucleophilic free radicals

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

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

Unraveling the Mechanism of Cascade Reactions of Zincke Aldehydes

(2011) Robert S. Paton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nitrones in synthetic polymer chemistry

(2011) Edgar H. H. Wong et al.   Polymer Chemistry

Sequential [3+2] cycloaddition/rearrangement reaction of imidazolone nitrones and allenoates for the efficient synthesis of functionalized imidazolidinone

(2011) Xi Wu et al.   TETRAHEDRON LETTERS

Synthesis and biological evaluation of diastereoisomerically pure N,O-nucleosides

(2010) Olga Bortolini et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Inhibition of HIV-1 Replication by Isoxazolidine and Isoxazole Sulfonamides

(2010) Belinda Loh et al.   Chemical Biology & Drug Design

Origins of Stereoselectivity in thetransDiels−Alder Paradigm

(2010) Robert S. Paton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Accurate Reaction Enthalpies and Sources of Error in DFT Thermochemistry for Aldol, Mannich, and α-Aminoxylation Reactions

(2009) Steven E. Wheeler et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Understanding the mechanism of polar Diels–Alder reactions

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

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

(2008) Paula Jaramillo 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