Empirical force field models for the transition states of intramolecular Diels-Alder reactions based upon ab initio transition structures

Laura Raimondi; Frank K. Brown; Javier Gonzalez; K. N. Houk

doi:10.1021/ja00038a052

Empirical force field models for the transition states of intramolecular Diels-Alder reactions based upon ab initio transition structures

Journal of the American Chemical Society ◽

10.1021/ja00038a052 ◽

1992 ◽

Vol 114 (12) ◽

pp. 4796-4804 ◽

Cited By ~ 35

Author(s):

Laura Raimondi ◽

Frank K. Brown ◽

Javier Gonzalez ◽

K. N. Houk

Keyword(s):

Force Field ◽

Ab Initio ◽

Transition States ◽

Diels Alder ◽

Transition Structures ◽

Empirical Force Field

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ChemInform Abstract: Empirical Force-Field Models for the Transition States of Intramolecular Diels-Alder Reactions Based Upon ab initio Transition Structures.

ChemInform ◽

10.1002/chin.199237068 ◽

2010 ◽

Vol 23 (37) ◽

pp. no-no

Author(s):

L. RAIMONDI ◽

F. K. BROWN ◽

J. GONZALEZ ◽

K. N. HOUK

Keyword(s):

Force Field ◽

Ab Initio ◽

Transition States ◽

Diels Alder ◽

Transition Structures ◽

Empirical Force Field

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Ab Initio-Based Force Field Modeling of the Transition States And Stereoselectivities of Lewis Acid-Catalyzed Asymmetric Diels-Alder Reactions

Journal of the American Chemical Society ◽

10.1021/ja00120a016 ◽

1995 ◽

Vol 117 (15) ◽

pp. 4347-4356 ◽

Cited By ~ 16

Author(s):

Beatriz de Pascual-Teresa ◽

Javier Gonzalez ◽

Amparo Asensio ◽

K. N. Houk

Keyword(s):

Force Field ◽

Ab Initio ◽

Lewis Acid ◽

Transition States ◽

Diels Alder ◽

Field Modeling ◽

Acid Catalyzed

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Computational studies on carbohydrates: solvation studies on maltose and cyclomaltooligosaccharides (cyclodextrins) using a DFT/ab initio-derived empirical force field, AMB99C

Carbohydrate Research ◽

10.1016/s0008-6215(00)00043-4 ◽

2000 ◽

Vol 326 (3) ◽

pp. 210-226 ◽

Cited By ~ 55

Author(s):

Frank.A. Momany ◽

J.L. Willett

Keyword(s):

Force Field ◽

Ab Initio ◽

Computational Studies ◽

Empirical Force Field

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Diels-alder reactions of tropylium ion. An empirical force field study

Tetrahedron Letters ◽

10.1016/0040-4039(90)80199-v ◽

1990 ◽

Vol 31 (16) ◽

pp. 2255-2258

Author(s):

George B. Clemans ◽

R.G. Jacoby ◽

M.S. Metzger

Keyword(s):

Force Field ◽

Field Study ◽

Diels Alder ◽

Empirical Force Field

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AB initio calculations of Diels-Alder transition structures for hetero-dienophile additions to cyclopentadiene

Journal of Physical Organic Chemistry ◽

10.1002/poc.610071109 ◽

1994 ◽

Vol 7 (11) ◽

pp. 641-645 ◽

Cited By ~ 15

Author(s):

Branko S. Jursic ◽

Zoran Zdravkovski

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Diels Alder ◽

Transition Structures

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The non-bonded interactions in D-glucose and β-maltose: an ab initio study of conformations produced by empirical force-field calculations

Carbohydrate Research ◽

10.1016/0008-6215(79)80003-8 ◽

1979 ◽

Vol 76 (1) ◽

pp. 23-37 ◽

Cited By ~ 26

Author(s):

Steen Melberg ◽

Kjeld Rasmussen ◽

Raimondo Scordamaglia ◽

Camillo Tosi

Keyword(s):

Force Field ◽

Ab Initio ◽

Ab Initio Study ◽

Force Field Calculations ◽

Empirical Force Field ◽

Empirical Force Field Calculations

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ChemInform Abstract: On the Relationship Between Proximity and Reactivity. An ab initio Study of the Flexibility of the OH. + CH4 Hydrogen Abstraction Transition State and a Force-Field Model for the Transition States of Intramolecular Hydrogen Abstractio

ChemInform ◽

10.1002/chin.198840035 ◽

1988 ◽

Vol 19 (40) ◽

Author(s):

A. E. DORIGO ◽

K. N. HOUK

Keyword(s):

Transition State ◽

Force Field ◽

Ab Initio ◽

Field Model ◽

Hydrogen Abstraction ◽

Transition States ◽

Ab Initio Study ◽

Intramolecular Hydrogen ◽

The Relationship

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Enhanced Hydrogen Bonding of Water to Diels-Alder Transition States. Ab Initio Evidence

The Journal of Organic Chemistry ◽

10.1021/jo00083a021 ◽

1994 ◽

Vol 59 (4) ◽

pp. 803-805 ◽

Cited By ~ 89

Author(s):

James F. Blake ◽

Dongchul Lim ◽

William L. Jorgensen

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Transition States ◽

Diels Alder

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Ab initio transition structures for Diels-Alder reactions of 2-azabutadiene with alkenes and alkynes: Effects of substituents, the aza group, and catalysis on reactivity

The Journal of Organic Chemistry ◽

10.1021/jo00037a016 ◽

1992 ◽

Vol 57 (11) ◽

pp. 3031-3037 ◽

Cited By ~ 41

Author(s):

Javier Gonzalez ◽

K. N. Houk

Keyword(s):

Ab Initio ◽

Diels Alder ◽

Transition Structures

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The relationship between proximity and reactivity. An ab initio study of the flexibility of the OH.bul. + CH4 hydrogen abstraction transition state and a force-field model for the transition states of intramolecular hydrogen abstractions

The Journal of Organic Chemistry ◽

10.1021/jo00243a011 ◽

1988 ◽

Vol 53 (8) ◽

pp. 1650-1664 ◽

Cited By ~ 64

Author(s):

Andrea E. Dorigo ◽

K. N. Houk

Keyword(s):

Transition State ◽

Force Field ◽

Ab Initio ◽

Field Model ◽

Hydrogen Abstraction ◽

Transition States ◽

Ab Initio Study ◽

Intramolecular Hydrogen ◽

The Relationship

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