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A Dft Pursuit on Tandem Cycloaddition-Cycloreversion of 2-Pyrone and 1,4-Oxazinone with Strained Alkynes

Akilandeswari L ; P, Kalpana ; Venuvanalingam P

figshare 2021

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Título:
A Dft Pursuit on Tandem Cycloaddition-Cycloreversion of 2-Pyrone and 1,4-Oxazinone with Strained Alkynes
Autor: Akilandeswari L ; P, Kalpana ; Venuvanalingam P
Assuntos: Analytical Chemistry not elsewhere classified ; Biochemistry ; Bioinorganic Chemistry ; Colloid and Surface Chemistry ; Computational Chemistry ; Electroanalytical Chemistry ; Electrochemistry ; Environmental Chemistry ; Environmental Chemistry (incl. Atmospheric Chemistry) ; Forensic Chemistry ; FOS: Chemical sciences ; FOS: Earth and related environmental sciences ; FOS: Other medical sciences ; Free Radical Chemistry ; Geochemistry ; Industrial Chemistry ; Inorganic Chemistry ; Inorganic Chemistry not elsewhere classified ; Inorganic Green Chemistry ; Main Group Metal Chemistry ; Natural Products Chemistry ; Non-metal Chemistry ; Nuclear Chemistry ; Organic Chemistry ; Organic Chemistry not elsewhere classified ; Organic Green Chemistry ; Organometallic Chemistry ; Physical Chemistry not elsewhere classified ; Physical Chemistry of Materials ; Physical Organic Chemistry ; Quantum Chemistry ; Radiation and Matter ; Radiochemistry ; Solid State Chemistry ; Solution Chemistry ; Statistical Mechanics in Chemistry ; Stereochemistry ; Structural Chemistry and Spectroscopy ; Supramolecular Chemistry ; Transition Metal Chemistry
Descrição: 2-Pyrone (2P) and 1,4-oxazinone (OXZ) react with strained alkynes viz., cyclohexyne (SA1), benzyne (SA2) and pyridyne (SA3) through concerted cycloaddition-cycloreversion reaction. All the reactions have been scanned and the activation parameters, FOE, deformation energies and variation in aromaticity computed at B3LYP/6-31g(d) level.The obtained results have been compared with that of acetylene. In SA1,faster cycloadditionis explained by its strain, in addition,aromatic gain is accountable to enhance the rate of cycloaddition in SA2 and SA3.
Editor: figshare
Data de criação/publicação: 2021
Idioma: Inglês

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A Dft Pursuit on Tandem Cycloaddition-Cycloreversion of 2-Pyrone and 1,4-Oxazinone with Strained Alkynes

Akilandeswari L ; P, Kalpana ; Venuvanalingam P

figshare 2021

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