Kinetic Isotope Effects as a Guide to Transition State Geometries for the Intramolecular Cope and Ylide Elimination Reactions. An ab Initio MO Study

Robert D. Bach; Carlos Gonzalez; Jose L. Andres; H. Bernard Schlegel

doi:10.1021/jo00119a053

Kinetic Isotope Effects as a Guide to Transition State Geometries for the Intramolecular Cope and Ylide Elimination Reactions. An ab Initio MO Study

The Journal of Organic Chemistry ◽

10.1021/jo00119a053 ◽

1995 ◽

Vol 60 (14) ◽

pp. 4653-4656 ◽

Cited By ~ 4

Author(s):

Robert D. Bach ◽

Carlos Gonzalez ◽

Jose L. Andres ◽

H. Bernard Schlegel

Keyword(s):

Transition State ◽

Ab Initio ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Ab Initio Mo ◽

Elimination Reactions

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Inference of Transition State Geometries from Kinetic Isotope Effects: An Ab Initio Study of an E2 Model System

Journal of the American Chemical Society ◽

10.1021/ja00099a056 ◽

1994 ◽

Vol 116 (20) ◽

pp. 9302-9310 ◽

Cited By ~ 13

Author(s):

Sanne Schroeder Glad ◽

Frank Jensen

Keyword(s):

Transition State ◽

Ab Initio ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Model System ◽

Ab Initio Study ◽

Kinetic Isotope

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ChemInform Abstract: Primary Kinetic Isotope Effects in Hydride Transfer: Experimental Studies of Intramolecular Hydride Migration and ab initio MO Calculations of Model Systems.

ChemInform ◽

10.1002/chin.198844052 ◽

1988 ◽

Vol 19 (44) ◽

Author(s):

I. H. HILLIER ◽

S. SMITH ◽

S. C. MASON ◽

S. N. WHITTLETON ◽

C. I. F. WATT ◽

...

Keyword(s):

Ab Initio ◽

Isotope Effects ◽

Experimental Studies ◽

Hydride Transfer ◽

Kinetic Isotope Effects ◽

Model Systems ◽

Mo Calculations ◽

Kinetic Isotope ◽

Ab Initio Mo Calculations ◽

Ab Initio Mo

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Ab initio MO calculations for the reactions of NH2 with H2, H2O, NH3 and CH4: prediction of absolute rate constants and kinetic isotope effects

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00423-0 ◽

1999 ◽

Vol 461-462 ◽

pp. 223-238 ◽

Cited By ~ 11

Author(s):

A.M. Mebel ◽

L.V. Moskaleva ◽

M.C. Lin

Keyword(s):

Ab Initio ◽

Rate Constants ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Absolute Rate ◽

Mo Calculations ◽

Kinetic Isotope ◽

Ab Initio Mo Calculations ◽

Ab Initio Mo

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Kinetic Isotope Effects for Cl + CH4 ⇌ HCl + CH3 Calculated Using ab Initio Semiclassical Transition State Theory

The Journal of Physical Chemistry A ◽

10.1021/jp212383u ◽

2012 ◽

Vol 116 (24) ◽

pp. 6408-6419 ◽

Cited By ~ 40

Author(s):

John R. Barker ◽

Thanh Lam Nguyen ◽

John F. Stanton

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Kinetic Isotope

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Primary and secondary kinetic isotope effects as transition state criteria in nucleophilic substitution and elimination reactions

International Journal of Radiation Applications and Instrumentation Part A Applied Radiation and Isotopes ◽

10.1016/0883-2889(88)90236-5 ◽

1988 ◽

Vol 39 (6) ◽

pp. 527

Author(s):

P.J. Smith ◽

K.C. Westaway

Keyword(s):

Transition State ◽

Nucleophilic Substitution ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Elimination Reactions

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Ab Initio Density Functional Calculations of Deuterium Kinetic Isotope Effects for Decomposition of Dimethylnitramine

The Journal of Physical Chemistry A ◽

10.1021/jp962326t ◽

1997 ◽

Vol 101 (7) ◽

pp. 1370-1373 ◽

Cited By ~ 11

Author(s):

Nathan J. Harris ◽

Koop Lammertsma

Keyword(s):

Ab Initio ◽

Density Functional Calculations ◽

Density Functional ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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Kinetic Isotope Effects and Transition State Geometries. A Theoretical Investigation of E2 Model Systems

The Journal of Organic Chemistry ◽

10.1021/jo9618379 ◽

1997 ◽

Vol 62 (2) ◽

pp. 253-260 ◽

Cited By ~ 14

Author(s):

Sanne Schrøder Glad ◽

Frank Jensen

Keyword(s):

Transition State ◽

Theoretical Investigation ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Model Systems ◽

Kinetic Isotope

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Mechanisms of elimination reactions. 30. The contributions of tunneling and heavy-atom motion in the reaction coordinate to deuterium kinetic isotope effects in eliminations from 2-phenylethyl derivatives

Journal of the American Chemical Society ◽

10.1021/ja00519a021 ◽

1979 ◽

Vol 101 (25) ◽

pp. 7594-7599 ◽

Cited By ~ 8

Author(s):

Sheena B. Kaldor ◽

William H. Saunders

Keyword(s):

Isotope Effects ◽

Heavy Atom ◽

Kinetic Isotope Effects ◽

Reaction Coordinate ◽

Kinetic Isotope ◽

Elimination Reactions ◽

Atom Motion

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ChemInform Abstract: CARBON-14 KINETIC ISOTOPE EFFECTS AND KINETIC STUDIES IN THE SYN-ELIMINATION REACTIONS OF (2-PHENYLETHYL)DIMETHYLAMINE OXIDES

Chemischer Informationsdienst ◽

10.1002/chin.198336111 ◽

1983 ◽

Vol 14 (36) ◽

Author(s):

D. R. WRIGHT ◽

L. B. SIMS ◽

A. FRY

Keyword(s):

Isotope Effects ◽

Kinetic Studies ◽

Kinetic Isotope Effects ◽

Carbon 14 ◽

Kinetic Isotope ◽

Elimination Reactions

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Kinetic isotope effects for the H2+ C2H ↔ C2H2+ H reaction based on the ab initio calculations and a global potential energy surface

International Journal of Chemical Kinetics ◽

10.1002/kin.20482 ◽

2010 ◽

Vol 42 (5) ◽

pp. 289-298 ◽

Cited By ~ 1

Author(s):

Liping Ju ◽

Dongsheng Wang

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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