Solvent effects on a Diels-Alder reaction from computer simulations

James F. Blake; William L. Jorgensen

doi:10.1021/ja00019a055

Solvent effects on a Diels-Alder reaction from computer simulations

Journal of the American Chemical Society ◽

10.1021/ja00019a055 ◽

1991 ◽

Vol 113 (19) ◽

pp. 7430-7432 ◽

Cited By ~ 142

Author(s):

James F. Blake ◽

William L. Jorgensen

Keyword(s):

Computer Simulations ◽

Solvent Effects ◽

Alder Reaction ◽

Diels Alder ◽

Diels Alder Reaction

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Solvent Effects on the Diels-Alder Reaction of Methyl Vinyl Ketone and Cyclopentadiene from Computer Simulations

Elementary Reaction Steps in Heterogeneous Catalysis ◽

10.1007/978-94-011-1693-0_23 ◽

1993 ◽

pp. 377-387 ◽

Cited By ~ 1

Author(s):

William L. Jorgensen ◽

Dongchul Lim ◽

James F. Blake

Keyword(s):

Computer Simulations ◽

Solvent Effects ◽

Alder Reaction ◽

Diels Alder ◽

Vinyl Ketone ◽

Methyl Vinyl Ketone ◽

Methyl Vinyl ◽

Diels Alder Reaction

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ChemInform Abstract: Solvent Effects on the Kinetics and Diastereoselectivity of the Intermolecular Hetero Diels-Alder Reaction of an Enamino Ketone with Isopropenyl Methyl Ether under High Pressure.

ChemInform ◽

10.1002/chin.199812043 ◽

2010 ◽

Vol 29 (12) ◽

pp. no-no

Author(s):

L. F. TIETZE ◽

M. HENRICH ◽

I. ROTHERT ◽

G. KUCHTA ◽

M. BUBACK

Keyword(s):

High Pressure ◽

Methyl Ether ◽

Solvent Effects ◽

Alder Reaction ◽

Diels Alder ◽

Enamino Ketone ◽

Diels Alder Reaction

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SUPERCRITICAL AND SUB-CRITICAL FLUID SOLVENT EFFECTS ON A DIELS-ALDER REACTION

Chemical Engineering Communications ◽

10.1080/00986449908912752 ◽

1999 ◽

Vol 171 (1) ◽

pp. 117-134 ◽

Cited By ~ 5

Author(s):

J. TODD REAVES ◽

CHRISTOPHER B. ROBERTS

Keyword(s):

Solvent Effects ◽

Alder Reaction ◽

Diels Alder ◽

Diels Alder Reaction

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Solvent Effects on a Diels−Alder Reaction in Supercritical Water: RISM-SCF Study

Journal of the American Chemical Society ◽

10.1021/ja991673o ◽

2000 ◽

Vol 122 (10) ◽

pp. 2289-2293 ◽

Cited By ~ 28

Author(s):

Yuichi Harano ◽

Hirofumi Sato ◽

Fumio Hirata

Keyword(s):

Supercritical Water ◽

Solvent Effects ◽

Alder Reaction ◽

Diels Alder ◽

Diels Alder Reaction

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Quantum chemical aspects of solvent effects on the Diels–Alder reaction of 2,3-dimethyl-1,3-butadiene and diethyl azodicarboxylate

Progress in Reaction Kinetics and Mechanism ◽

10.3184/146867816x14702227410256 ◽

2016 ◽

Vol 41 (3) ◽

pp. 224-234 ◽

Cited By ~ 3

Author(s):

Foroogh Arkan ◽

Mohammad Izadyar

Keyword(s):

Solvent Effects ◽

Quantum Chemical ◽

Alder Reaction ◽

Diels Alder ◽

Diels Alder Reaction ◽

Diethyl Azodicarboxylate

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Hetero-Diels-Alder reaction transition structures: reactivity, stereoselectivity, catalysis, solvent effects, and the exo-lone-pair effect

The Journal of Organic Chemistry ◽

10.1021/jo00064a020 ◽

1993 ◽

Vol 58 (12) ◽

pp. 3330-3343 ◽

Cited By ~ 127

Author(s):

Margaret A. McCarrick ◽

Yun Dong Wu ◽

K. N. Houk

Keyword(s):

Solvent Effects ◽

Lone Pair ◽

Alder Reaction ◽

Diels Alder ◽

Diels Alder Reaction ◽

Transition Structures

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Reaction Path Hamiltonian Analysis of Dynamical Solvent Effects for a Claisen Rearrangement and a Diels−Alder Reaction

The Journal of Physical Chemistry A ◽

10.1021/jp000449e ◽

2000 ◽

Vol 104 (34) ◽

pp. 8058-8066 ◽

Cited By ~ 23

Author(s):

Hong Hu ◽

Mark N. Kobrak ◽

Changsen Xu ◽

Sharon Hammes-Schiffer

Keyword(s):

Solvent Effects ◽

Claisen Rearrangement ◽

Reaction Path ◽

Alder Reaction ◽

Diels Alder ◽

Diels Alder Reaction ◽

Hamiltonian Analysis ◽

Reaction Path Hamiltonian

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Solvent effects on the asymmetric Diels?Alder reaction between cyclopentadiene and (?)-menthyl acrylate revisited with the three-layer hybrid local self-consistent field/molecular mechanics/self-consistent reaction field method

Theoretical Chemistry Accounts ◽

10.1007/s00214-004-0581-4 ◽

2004 ◽

Vol 112 (4) ◽

Cited By ~ 13

Author(s):

Y. Moreau ◽

P.-F. Loos ◽

X. Assfeld

Keyword(s):

Molecular Mechanics ◽

Solvent Effects ◽

Field Method ◽

Alder Reaction ◽

Diels Alder ◽

Reaction Field ◽

Diels Alder Reaction ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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ChemInform Abstract: Influence of Reactant Polarity on the Course of the Inverse-Electron-Demand Diels-Alder Reaction. A DFT Study of Regio- and Stereoselectivity, Presence of Lewis Acid Catalyst, and Inclusion of Solvent Effects in the Reaction Between N

ChemInform ◽

10.1002/chin.199947060 ◽

2010 ◽

Vol 30 (47) ◽

pp. no-no

Author(s):

Luis R. Domingo ◽

Manuel Arno ◽

Juan Andres

Keyword(s):

Lewis Acid ◽

Solvent Effects ◽

Acid Catalyst ◽

Alder Reaction ◽

Diels Alder ◽

Dft Study ◽

Inverse Electron Demand ◽

Diels Alder Reaction ◽

Lewis Acid Catalyst ◽

Electron Demand

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Solvent Effects on the Kinetics of a Diels−Alder Reaction in Gas-Expanded Liquids

Industrial & Engineering Chemistry Research ◽

10.1021/ie070618i ◽

2008 ◽

Vol 47 (3) ◽

pp. 632-637 ◽

Cited By ~ 18

Author(s):

Jackson W. Ford ◽

Jie Lu ◽

Charles L. Liotta ◽

Charles A. Eckert

Keyword(s):

Solvent Effects ◽

Alder Reaction ◽

Diels Alder ◽

Diels Alder Reaction ◽

Gas Expanded Liquids ◽

Kinetics Of

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