Density Functional Theory Study of Aqueous-Phase Rate Acceleration andEndo/ExoSelectivity of the Butadiene and Acrolein Diels−Alder Reaction

Journal of the American Chemical Society ◽

10.1021/ja0010249 ◽

2000 ◽

Vol 122 (42) ◽

pp. 10418-10427 ◽

Author(s):

Sue Kong ◽

Jeffrey D. Evanseck

Keyword(s):

Density Functional Theory ◽

Aqueous Phase ◽

Density Functional ◽

Alder Reaction ◽

Diels Alder ◽

Density Functional Theory Study ◽

Functional Theory ◽

Diels Alder Reaction ◽

Rate Acceleration

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Density Functional Theory Study of a Lewis Acid Catalyzed Diels−Alder Reaction. The Butadiene + Acrolein Paradigm

Journal of the American Chemical Society ◽

10.1021/ja9722279 ◽

1998 ◽

Vol 120 (10) ◽

pp. 2415-2420 ◽

Author(s):

J. I. García ◽

V. Martínez-Merino ◽

J. A. Mayoral ◽

L. Salvatella

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Alder Reaction ◽

Diels Alder ◽

Density Functional Theory Study ◽

Functional Theory ◽

Diels Alder Reaction ◽

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Stereoselectivity of the aza-Diels–Alder reaction between cyclopentadiene and protonated phenylethylimine derived from glyoxylates. A density functional theory study

Chemical Physics Letters ◽

10.1016/j.cplett.2009.06.009 ◽

2009 ◽

Vol 477 (1-3) ◽

pp. 60-64 ◽

Author(s):

Filipe Teixeira ◽

José E. Rodríguez-Borges ◽

André Melo ◽

M. Natália D.S. Cordeiro

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Alder Reaction ◽

Diels Alder ◽

Density Functional Theory Study ◽

Functional Theory ◽

Diels Alder Reaction

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Catalytic effect of molecular iodine in Diels–Alder reaction: a density functional theory study

Structural Chemistry ◽

10.1007/s11224-011-9803-2 ◽

2011 ◽

Vol 22 (5) ◽

pp. 1075-1085 ◽

Author(s):

Sanjib Deuri ◽

Prodeep Phukan

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Catalytic Effect ◽

Molecular Iodine ◽

Alder Reaction ◽

Diels Alder ◽

Density Functional Theory Study ◽

Functional Theory ◽

Diels Alder Reaction

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A density functional theory study for the Diels–Alder reaction between N-acyl-1-aza-1,3-butadienes and vinylamines. Lewis acid catalyst and solvent effects

Tetrahedron ◽

10.1016/s0040-4020(02)00326-5 ◽

2002 ◽

Vol 58 (19) ◽

pp. 3765-3774 ◽

Author(s):

Luis Ramón Domingo

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Acid Catalyst ◽

Alder Reaction ◽

Diels Alder ◽

Density Functional Theory Study ◽

Functional Theory ◽

Diels Alder Reaction ◽

Lewis Acid Catalyst

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Aza-Diels-Alder reaction between cyclopentadiene and protonated N-phenylethyliminoacetates of 8-phenylmenthol and 8-phenylneomenthol: a density functional theory study

Journal of Physical Organic Chemistry ◽

10.1002/poc.1949 ◽

2011 ◽

Vol 25 (6) ◽

pp. 515-522 ◽

Author(s):

Margarida S. Miranda ◽

José E. Rodríguez-Borges ◽

Joaquim C. G. Esteves da Silva ◽

Xerardo García-Mera

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Alder Reaction ◽

Diels Alder ◽

Density Functional Theory Study ◽

Functional Theory ◽

Diels Alder Reaction

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Impact of Lewis Acids on Diels−Alder Reaction Reactivity: A Conceptual Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp805410c ◽

2008 ◽

Vol 112 (40) ◽

pp. 9970-9977 ◽

Author(s):

Yue Xia ◽

Dulin Yin ◽

Chunying Rong ◽

Qiong Xu ◽

Donghong Yin ◽

...

Keyword(s):

Density Functional Theory ◽

Lewis Acids ◽

Density Functional ◽

Alder Reaction ◽

Diels Alder ◽

Density Functional Theory Study ◽

Conceptual Density Functional Theory ◽

Functional Theory ◽

Diels Alder Reaction

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A Density Functional Theory Study of Secondary Orbital Overlap inEndoCycloaddition Reactions. An Example of a Diels−Alder Reaction between Butadiene and Cyclopropene

The Journal of Organic Chemistry ◽

10.1021/jo9620223 ◽

1997 ◽

Vol 62 (10) ◽

pp. 3046-3048 ◽

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Alder Reaction ◽

Diels Alder ◽

Density Functional Theory Study ◽

Functional Theory ◽

Diels Alder Reaction

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Density functional theory study of the Lewis acid-catalyzed Diels-Alder reaction of nitroalkenes with vinyl ethers using aluminum derivatives

Journal of Physical Organic Chemistry ◽

10.1002/poc.529 ◽

2002 ◽

Vol 15 (9) ◽

pp. 660-666 ◽

Author(s):

Luis R. Domingo ◽

Amparo Asensio ◽

Pau Arroyo

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Alder Reaction ◽

Diels Alder ◽

Density Functional Theory Study ◽

Vinyl Ethers ◽

Functional Theory ◽

Diels Alder Reaction ◽

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Density functional theory studies on the Diels–Alder reaction of [3]dendralene with C60: an attractive approach for functionalization of fullerene

Theoretical Chemistry Accounts ◽

10.1007/s00214-012-1128-8 ◽

2012 ◽

Vol 131 (4) ◽

Author(s):

P. Ravinder ◽

V. Subramanian

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Alder Reaction ◽

Diels Alder ◽

Functional Theory ◽

Diels Alder Reaction

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Reactivity descriptor for the retro Diels–Alder reaction of partially saturated 2-pyrones: DFT study on substituents and solvent effects

RSC Advances ◽

10.1039/c6ra22303f ◽

2016 ◽

Vol 6 (103) ◽

pp. 101697-101706 ◽

Author(s):

Tuhin S. Khan ◽

Shelaka Gupta ◽

Md. Imteyaz Alam ◽

M. Ali Haider

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Density Functional ◽

Alder Reaction ◽

Diels Alder ◽

Polar Solvents ◽

Functional Theory ◽

Partially Saturated ◽

Diels Alder Reaction ◽

Reactivity Descriptor

The retro-Diels–Alder (rDA) reaction of partially saturated 2-pyrones were studied using density functional theory (DFT) calculations in polar and non-polar solvents, and fundamental descriptors were proposed to understand the electronic and solvent effect.

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