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

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

Peri-, Chemo-, Regio-, Stereo- and Enantio-Selectivities of 1,3-dipolar cycloaddition reaction of C,N-Disubstituted nitrones with disubstituted 4-methylene-1,3-oxazol-5(4H)- one: A quantum mechanical study

(2020) George Baffour Pipim et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Unveiling the Reactivity of Cyclic Azomethine Ylides in [3+2] Cycloaddition Reactions within the Molecular Electron Density Theory

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

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

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

A Molecular Electron Density Theory Study of the Synthesis of Spirobipyrazolines through the Domino Reaction of Nitrilimines with Allenoates

(2019) Luis R. Domingo et al.   MOLECULES

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

Synthesis of ferrocenyl-substituted 1,3-dithiolanes via [3 + 2]-cycloadditions of ferrocenyl hetaryl thioketones with thiocarbonylS-methanides

(2016) Grzegorz Mlostoń et al.   Beilstein Journal of Organic Chemistry

Aryl, hetaryl, and ferrocenyl thioketones as versatile building blocks for exploration in the organic chemistry of sulfur

(2016) Grzegorz Mlostoń et al.   PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS

Stereoselective 1,3-dipolar cycloadditions of thioketones to carbohydrate-derived nitrones

(2016) Grzegorz Mlostoń et al.   TETRAHEDRON-ASYMMETRY

Hetero-Diels–Alder reactions of hetaryl and aryl thioketones with acetylenic dienophiles

(2015) Grzegorz Mlostoń et al.   Beilstein Journal of Organic Chemistry

Hetaryl Thioketones: Synthesis and Selected Reactions

(2014) Grzegorz Mlostoń et al.   HETEROATOM CHEMISTRY

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

(2014) Luis R. Domingo   RSC Advances

1,3,4-Thiadiazole and its Derivatives: A Review on Recent Progress in Biological Activities

(2013) Abhishek Kumar Jain et al.   Chemical Biology & Drug Design

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

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

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

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

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

Density Functionals with Broad Applicability in Chemistry

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

Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules

(2008) Julian Tirado-Rives et al.   Journal of Chemical Theory and Computation

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