A multiconfigurational hybrid density-functional theory [PDF]
Journal of Chemical Physics 137, 4 (2012) 044104, 2012 We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the electron-electron interaction.
arxiv +1 more source
Catalysis in Click Chemistry Reactions Controlled by Cavity Quantum Vacuum Fluctuations: The Case of endo/exo Diels-Alder Reaction [PDF]
arXiv, 2022 Achieving control over chemical reaction's rate and stereoselectivity realizes one of the Holy Grails in chemistry that can revolutionize chemical and pharmaceutical industries. Strong light-matter interaction in optical or nanoplasmonic cavities might provide the knob to reach such control.
arxiv
Mini-Review: Organic catalysts in the 1,3-Dipolar cycloaddition reactions of nitrile oxides [PDF]
, 2019 In 1961, Huisgen categorized the nitrile oxides (NOs) as a member of a broader class of 1,3-dipoles that were capable of undergoing 1,3-dipolar cycloaddition (DC) reactions. Nevertheless, the cycloaddition (CA) reactions of NOs to alkenes and alkynes are
Plumet, Joaquín, Roscales, Silvia
core +1 more source
Stereoselective Synthesis of Densely Substituted Pyrrolidines via a [3 + 2] Cycloaddition Reaction between Chiral N-tert-Butanesulfinylazadienes and Azomethine Ylides [PDF]
, 2023 The N-tert-butanesulfinylimine group behaves as a suitable electron-withdrawing group in 1-azadienes, allowing the diastereoselective synthesis of densely substituted pyrrolidines by 1,3-dipolar cycloadditions (1,3-DCs) with azomethylene ylides.
Blanco-López, Ester +3 more
core +1 more source
Coumarin–Tetrapyrrolic Macrocycle Conjugates: Synthesis and Applications
Molecules, 2017 This review covers the synthesis of coumarin–porphyrin, coumarin–phthalocyanine and coumarin–corrole conjugates and their potential applications. While coumarin–phthalocyanine conjugates were obtained almost exclusively by tetramerization of coumarin ...
Ana F. R. Cerqueira +3 more
doaj +1 more source
Molecules, 2023 Multicomponent reactions (MCRs) have undoubtedly emerged as the most indispensable tool for organic chemists worldwide, finding extensive utility in the synthesis of intricate natural products, heterocyclic molecules with significant bioactivity, and ...
Hua Zhao, Yufen Zhao
doaj +1 more source
Triazole-oligomers by 1,3-dipolar cycloaddition [PDF]
Arkivoc, 2006 A variety of triazole-oligomers have been prepared under microwave and conventional conditions from novel alkynes and azides.
Rong Jiang +8 more
openaire +2 more sources
Electronic and Magnetic Properties of Small Fullerene Carbon Nanobuds: A DFT Study [PDF]
Material Research Express 5 (2018) 065032, 2020 The electronic and magnetic properties of carbon nanobuds have been investigated using density functional theory. The carbon nanobuds are formed by attaching smaller fullerenes (C20, C28, C36 and C40) of variable size with (5,5) ACNT and (5,0) ZCNT. Fullerenes interact strongly with CNT surface having binding energies within the range -0.93eV to -4 ...
arxiv
Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey [PDF]
, 2009 With the goal of identifying alkyne-like reagents for use in click chemistry, but without Cu catalysts, we used B3LYP density function theory (DFT) to investigate the trends in activation barriers for the 1,3-dipolar cycloadditions of azides with various
Chenoweth, David +2 more
core +1 more source
Synthesis of Chromen[4,3-b]pyrrolidines by Intramolecular 1,3-Dipolar Cycloadditions of Azomethine Ylides: An Experimental and Computational Assessment of the Origin of Stereocontrol [PDF]
, 2015 Azomethine ylides, generated from imine-derived O-cinnamyl or O-crotonyl salicylaldeyde and α-amino acids, undergo intramolecular 1,3-dipolar cycloaddition, leading to chromene[4,3-b]pyrrolidines.
Arrieta, Ana +8 more
core +2 more sources